(4-nitrophenyl)methyl N-carbamimidoyl-N-[(4-nitrophenyl)methoxycarbonyl]carbamate

C17H15N5O8 — CID 138104081

IUPAC(4-nitrophenyl)methyl N-carbamimidoyl-N-[(4-nitrophenyl)methoxycarbonyl]carbamate
SMILES[H]/N=C(\N)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15N5O8/c18-15(19)20(16(23)29-9-11-1-5-13(6-2-11)21(25)26)17(24)30-10-12-3-7-14(8-4-12)22(27)28/h1-8H,9-10H2,(H3,18,19)
InChIKeyMTBLDICMKZMXPS-UHFFFAOYSA-N
MW417.33 g/mol
LogP2.67
Rot. Bonds6

About (4-nitrophenyl)methyl N-carbamimidoyl-N-[(4-nitrophenyl)methoxycarbonyl]carbamate

(4-nitrophenyl)methyl N-carbamimidoyl-N-[(4-nitrophenyl)methoxycarbonyl]carbamate (PubChem CID 138104081) has the molecular formula C17H15N5O8 and a molecular weight of 417.33 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-carbamimidoyl-N-[(4-nitrophenyl)methoxycarbonyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N-carbamimidoyl-N-[(4-nitrophenyl)methoxycarbonyl]carbamate
PubChem CID138104081
Molecular FormulaC17H15N5O8
Molecular Weight417.33 g/mol
Exact Mass417.09
IUPAC Name(4-nitrophenyl)methyl N-carbamimidoyl-N-[(4-nitrophenyl)methoxycarbonyl]carbamate
SMILES[H]/N=C(\N)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15N5O8/c18-15(19)20(16(23)29-9-11-1-5-13(6-2-11)21(25)26)17(24)30-10-12-3-7-14(8-4-12)22(27)28/h1-8H,9-10H2,(H3,18,19)
InChIKeyMTBLDICMKZMXPS-UHFFFAOYSA-N
XLogP2.67
TPSA191.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

2-[carboxylatomethyl-[(4-nitrophenyl)methoxycarbonyl]amino]acetate
CID 7242960
(4-nitrophenyl)methyl N-amino-N-(2-iodoacetyl)carbamate
CID 22631864
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
hydrazinyl (4-nitrophenyl)methyl carbonate
CID 54150427
methane;2-(4-nitrophenyl)(113C)ethanimidamide
CID 161262683
2-(4-nitrophenyl)ethanimidamide;hydrochloride
CID 46318421
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
benzyl N-methyl-N-(4-nitrophenyl)carbamate
CID 102148526
CID 86219799
CID 86219799
3,5-bis[2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]ethoxy]benzoic acid
CID 87516797
(4-nitrophenyl)methyl 3-chloro-3-oxopropanoate
CID 71324193
carbonotrithioic acid;(4-nitrophenyl)methyl hydrogen carbonate
CID 174801367

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-carbamimidoyl-N-[(4-nitrophenyl)methoxycarbonyl]carbamate?
The IUPAC name of (4-nitrophenyl)methyl N-carbamimidoyl-N-[(4-nitrophenyl)methoxycarbonyl]carbamate (CID 138104081) is (4-nitrophenyl)methyl N-carbamimidoyl-N-[(4-nitrophenyl)methoxycarbonyl]carbamate.
What is the SMILES notation for (4-nitrophenyl)methyl N-carbamimidoyl-N-[(4-nitrophenyl)methoxycarbonyl]carbamate?
The canonical SMILES for (4-nitrophenyl)methyl N-carbamimidoyl-N-[(4-nitrophenyl)methoxycarbonyl]carbamate is [H]/N=C(\N)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl N-carbamimidoyl-N-[(4-nitrophenyl)methoxycarbonyl]carbamate?
The InChIKey is MTBLDICMKZMXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O8/c18-15(19)20(16(23)29-9-11-1-5-13(6-2-11)21(25)26)17(24)30-10-12-3-7-14(8-4-12)22(27)28/h1-8H,9-10H2,(H3,18,19).
What are the key properties of (4-nitrophenyl)methyl N-carbamimidoyl-N-[(4-nitrophenyl)methoxycarbonyl]carbamate?
(4-nitrophenyl)methyl N-carbamimidoyl-N-[(4-nitrophenyl)methoxycarbonyl]carbamate has a molecular weight of 417.33 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl N-carbamimidoyl-N-[(4-nitrophenyl)methoxycarbonyl]carbamate is sourced from PubChem (CID 138104081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).