tert-butyl N-[(3,5-dinitrophenyl)methyl]carbamate;2-[(3,5-dinitrophenyl)methyl]isoindole-1,3-dione;methanamine

C28H29N7O12 — CID 157437856

IUPACtert-butyl N-[(3,5-dinitrophenyl)methyl]carbamate;2-[(3,5-dinitrophenyl)methyl]isoindole-1,3-dione;methanamine
SMILESCC(C)(C)OC(=O)NCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.CN.O=C1c2ccccc2C(=O)N1Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C15H9N3O6.C12H15N3O6.CH5N/c19-14-12-3-1-2-4-13(12)15(20)16(14)8-9-5-10(17(21)22)7-11(6-9)18(23)24;1-12(2,3)21-11(16)13-7-8-4-9(14(17)18)6-10(5-8)15(19)20;1-2/h1-7H,8H2;4-6H,7H2,1-3H3,(H,13,16);2H2,1H3
InChIKeyBRHYIVIUHVBADM-UHFFFAOYSA-N
MW655.58 g/mol
LogP4.40
Rot. Bonds8

About tert-butyl N-[(3,5-dinitrophenyl)methyl]carbamate;2-[(3,5-dinitrophenyl)methyl]isoindole-1,3-dione;methanamine

tert-butyl N-[(3,5-dinitrophenyl)methyl]carbamate;2-[(3,5-dinitrophenyl)methyl]isoindole-1,3-dione;methanamine (PubChem CID 157437856) has the molecular formula C28H29N7O12 and a molecular weight of 655.58 g/mol. Its IUPAC name is tert-butyl N-[(3,5-dinitrophenyl)methyl]carbamate;2-[(3,5-dinitrophenyl)methyl]isoindole-1,3-dione;methanamine.

Molecular Properties

Compound Nametert-butyl N-[(3,5-dinitrophenyl)methyl]carbamate;2-[(3,5-dinitrophenyl)methyl]isoindole-1,3-dione;methanamine
PubChem CID157437856
Molecular FormulaC28H29N7O12
Molecular Weight655.58 g/mol
Exact Mass655.19
IUPAC Nametert-butyl N-[(3,5-dinitrophenyl)methyl]carbamate;2-[(3,5-dinitrophenyl)methyl]isoindole-1,3-dione;methanamine
SMILESCC(C)(C)OC(=O)NCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.CN.O=C1c2ccccc2C(=O)N1Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C15H9N3O6.C12H15N3O6.CH5N/c19-14-12-3-1-2-4-13(12)15(20)16(14)8-9-5-10(17(21)22)7-11(6-9)18(23)24;1-12(2,3)21-11(16)13-7-8-4-9(14(17)18)6-10(5-8)15(19)20;1-2/h1-7H,8H2;4-6H,7H2,1-3H3,(H,13,16);2H2,1H3
InChIKeyBRHYIVIUHVBADM-UHFFFAOYSA-N
XLogP4.40
TPSA274.29 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.58
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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CID 170647020
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tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate
CID 174249930
tert-butyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-7-nitroindole-1-carboxylate
CID 174722158
tert-butyl N-[3-[4-[[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920569
tert-butyl N-[2-[3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917184
tert-butyl N-[2-[4-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]anilino]-2-oxoethyl]carbamate
CID 108916984
2-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]methyl]-4-nitrophenolate
CID 9090996
tert-butyl N-[3-(1,3-dioxoisoindol-2-yl)-2-(methoxycarbonylamino)propyl]carbamate
CID 170234733
2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2-propylisoindole-1,3-dione
CID 177146096
tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate
CID 22981317
tert-butyl N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3,5-dinitrophenyl)methyl]carbamate;2-[(3,5-dinitrophenyl)methyl]isoindole-1,3-dione;methanamine?
The IUPAC name of tert-butyl N-[(3,5-dinitrophenyl)methyl]carbamate;2-[(3,5-dinitrophenyl)methyl]isoindole-1,3-dione;methanamine (CID 157437856) is tert-butyl N-[(3,5-dinitrophenyl)methyl]carbamate;2-[(3,5-dinitrophenyl)methyl]isoindole-1,3-dione;methanamine.
What is the SMILES notation for tert-butyl N-[(3,5-dinitrophenyl)methyl]carbamate;2-[(3,5-dinitrophenyl)methyl]isoindole-1,3-dione;methanamine?
The canonical SMILES for tert-butyl N-[(3,5-dinitrophenyl)methyl]carbamate;2-[(3,5-dinitrophenyl)methyl]isoindole-1,3-dione;methanamine is CC(C)(C)OC(=O)NCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.CN.O=C1c2ccccc2C(=O)N1Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl N-[(3,5-dinitrophenyl)methyl]carbamate;2-[(3,5-dinitrophenyl)methyl]isoindole-1,3-dione;methanamine?
The InChIKey is BRHYIVIUHVBADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O6.C12H15N3O6.CH5N/c19-14-12-3-1-2-4-13(12)15(20)16(14)8-9-5-10(17(21)22)7-11(6-9)18(23)24;1-12(2,3)21-11(16)13-7-8-4-9(14(17)18)6-10(5-8)15(19)20;1-2/h1-7H,8H2;4-6H,7H2,1-3H3,(H,13,16);2H2,1H3.
What are the key properties of tert-butyl N-[(3,5-dinitrophenyl)methyl]carbamate;2-[(3,5-dinitrophenyl)methyl]isoindole-1,3-dione;methanamine?
tert-butyl N-[(3,5-dinitrophenyl)methyl]carbamate;2-[(3,5-dinitrophenyl)methyl]isoindole-1,3-dione;methanamine has a molecular weight of 655.58 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3,5-dinitrophenyl)methyl]carbamate;2-[(3,5-dinitrophenyl)methyl]isoindole-1,3-dione;methanamine is sourced from PubChem (CID 157437856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).