(3,4-dinitrophenyl)methyl N-(6-aminohexyl)-N-[(3,4-dinitrophenyl)methoxycarbonyl]carbamate

C22H24N6O12 — CID 87352787

IUPAC(3,4-dinitrophenyl)methyl N-(6-aminohexyl)-N-[(3,4-dinitrophenyl)methoxycarbonyl]carbamate
SMILESNCCCCCCN(C(=O)OCc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1)C(=O)OCc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C22H24N6O12/c23-9-3-1-2-4-10-24(21(29)39-13-15-5-7-17(25(31)32)19(11-15)27(35)36)22(30)40-14-16-6-8-18(26(33)34)20(12-16)28(37)38/h5-8,11-12H,1-4,9-10,13-14,23H2
InChIKeyAAPJQWPTLGDKJY-UHFFFAOYSA-N
MW564.46 g/mol
LogP4.11
Rot. Bonds14

About (3,4-dinitrophenyl)methyl N-(6-aminohexyl)-N-[(3,4-dinitrophenyl)methoxycarbonyl]carbamate

(3,4-dinitrophenyl)methyl N-(6-aminohexyl)-N-[(3,4-dinitrophenyl)methoxycarbonyl]carbamate (PubChem CID 87352787) has the molecular formula C22H24N6O12 and a molecular weight of 564.46 g/mol. Its IUPAC name is (3,4-dinitrophenyl)methyl N-(6-aminohexyl)-N-[(3,4-dinitrophenyl)methoxycarbonyl]carbamate.

Molecular Properties

Compound Name(3,4-dinitrophenyl)methyl N-(6-aminohexyl)-N-[(3,4-dinitrophenyl)methoxycarbonyl]carbamate
PubChem CID87352787
Molecular FormulaC22H24N6O12
Molecular Weight564.46 g/mol
Exact Mass564.15
IUPAC Name(3,4-dinitrophenyl)methyl N-(6-aminohexyl)-N-[(3,4-dinitrophenyl)methoxycarbonyl]carbamate
SMILESNCCCCCCN(C(=O)OCc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1)C(=O)OCc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C22H24N6O12/c23-9-3-1-2-4-10-24(21(29)39-13-15-5-7-17(25(31)32)19(11-15)27(35)36)22(30)40-14-16-6-8-18(26(33)34)20(12-16)28(37)38/h5-8,11-12H,1-4,9-10,13-14,23H2
InChIKeyAAPJQWPTLGDKJY-UHFFFAOYSA-N
XLogP4.11
TPSA254.42 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.46
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dinitrophenyl)methyl acetate
CID 152629976
(3,4-dinitrophenyl)methyl 1-aminocyclohexane-1-carboxylate
CID 87352659
tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 122596196
(3-methyl-4-nitrophenyl)methyl acetate
CID 70952756
(3-amino-4-nitrophenyl)methyl acetate
CID 139087347
(3-acetyl-4-nitrophenyl)methyl acetate;1-[5-(hydroxymethyl)-2-nitrophenyl]ethanone
CID 158514561
(3-methoxy-4-nitrophenyl)methyl acetate
CID 91727983
methyl (2R)-3-(3,4-dinitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 25135866
10-O-[(4-fluoro-3-nitrophenyl)methyl] 1-O-hexyl decanedioate
CID 91721353
2-[4-[(3-methoxy-4-nitrophenyl)methoxycarbonyl-methylamino]phenyl]acetic acid
CID 10523430
4-(3-aminopropyl)-N,N-dimethyl-2-nitroaniline
CID 170867494
10-O-[(4-chloro-3-nitrophenyl)methyl] 1-O-propyl decanedioate
CID 91725339

Frequently Asked Questions

What is the IUPAC name of (3,4-dinitrophenyl)methyl N-(6-aminohexyl)-N-[(3,4-dinitrophenyl)methoxycarbonyl]carbamate?
The IUPAC name of (3,4-dinitrophenyl)methyl N-(6-aminohexyl)-N-[(3,4-dinitrophenyl)methoxycarbonyl]carbamate (CID 87352787) is (3,4-dinitrophenyl)methyl N-(6-aminohexyl)-N-[(3,4-dinitrophenyl)methoxycarbonyl]carbamate.
What is the SMILES notation for (3,4-dinitrophenyl)methyl N-(6-aminohexyl)-N-[(3,4-dinitrophenyl)methoxycarbonyl]carbamate?
The canonical SMILES for (3,4-dinitrophenyl)methyl N-(6-aminohexyl)-N-[(3,4-dinitrophenyl)methoxycarbonyl]carbamate is NCCCCCCN(C(=O)OCc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1)C(=O)OCc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of (3,4-dinitrophenyl)methyl N-(6-aminohexyl)-N-[(3,4-dinitrophenyl)methoxycarbonyl]carbamate?
The InChIKey is AAPJQWPTLGDKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O12/c23-9-3-1-2-4-10-24(21(29)39-13-15-5-7-17(25(31)32)19(11-15)27(35)36)22(30)40-14-16-6-8-18(26(33)34)20(12-16)28(37)38/h5-8,11-12H,1-4,9-10,13-14,23H2.
What are the key properties of (3,4-dinitrophenyl)methyl N-(6-aminohexyl)-N-[(3,4-dinitrophenyl)methoxycarbonyl]carbamate?
(3,4-dinitrophenyl)methyl N-(6-aminohexyl)-N-[(3,4-dinitrophenyl)methoxycarbonyl]carbamate has a molecular weight of 564.46 g/mol, XLogP of 4.11, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dinitrophenyl)methyl N-(6-aminohexyl)-N-[(3,4-dinitrophenyl)methoxycarbonyl]carbamate is sourced from PubChem (CID 87352787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).