(5-methyl-2-nitrophenyl)methyl N-(3-nitrophenyl)carbamate

C15H13N3O6 — CID 87975197

IUPAC(5-methyl-2-nitrophenyl)methyl N-(3-nitrophenyl)carbamate
SMILESCc1ccc([N+](=O)[O-])c(COC(=O)Nc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H13N3O6/c1-10-5-6-14(18(22)23)11(7-10)9-24-15(19)16-12-3-2-4-13(8-12)17(20)21/h2-8H,9H2,1H3,(H,16,19)
InChIKeyGWCHQWODUOSMMC-UHFFFAOYSA-N
MW331.28 g/mol
LogP3.56
Rot. Bonds5

About (5-methyl-2-nitrophenyl)methyl N-(3-nitrophenyl)carbamate

(5-methyl-2-nitrophenyl)methyl N-(3-nitrophenyl)carbamate (PubChem CID 87975197) has the molecular formula C15H13N3O6 and a molecular weight of 331.28 g/mol. Its IUPAC name is (5-methyl-2-nitrophenyl)methyl N-(3-nitrophenyl)carbamate.

Molecular Properties

Compound Name(5-methyl-2-nitrophenyl)methyl N-(3-nitrophenyl)carbamate
PubChem CID87975197
Molecular FormulaC15H13N3O6
Molecular Weight331.28 g/mol
Exact Mass331.08
IUPAC Name(5-methyl-2-nitrophenyl)methyl N-(3-nitrophenyl)carbamate
SMILESCc1ccc([N+](=O)[O-])c(COC(=O)Nc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H13N3O6/c1-10-5-6-14(18(22)23)11(7-10)9-24-15(19)16-12-3-2-4-13(8-12)17(20)21/h2-8H,9H2,1H3,(H,16,19)
InChIKeyGWCHQWODUOSMMC-UHFFFAOYSA-N
XLogP3.56
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propyl N-(3-nitrophenyl)carbamate
CID 522989
[2-(3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506640
4-methyl-2-[(5-methyl-2-nitrophenyl)methoxymethyl]-1-nitrobenzene
CID 150905300
(5-methyl-2-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91703167
ethyl N-[(3-nitrophenyl)carbamothioyl]carbamate
CID 134110152
(5-acetamido-2-nitrophenyl)methyl acetate
CID 12004239
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
1-methoxy-3-(3-nitrophenyl)urea
CID 41474055
methyl N-[3-(3-nitrophenyl)phenyl]carbamate
CID 110459530
N'-(3,5-dimethylphenyl)-N-(3-nitrophenyl)oxamide
CID 45001006
[2-(3-nitroanilino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 8924638
2-(3,5-dimethylphenoxy)-N-(3-nitrophenyl)acetamide
CID 926852

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-nitrophenyl)methyl N-(3-nitrophenyl)carbamate?
The IUPAC name of (5-methyl-2-nitrophenyl)methyl N-(3-nitrophenyl)carbamate (CID 87975197) is (5-methyl-2-nitrophenyl)methyl N-(3-nitrophenyl)carbamate.
What is the SMILES notation for (5-methyl-2-nitrophenyl)methyl N-(3-nitrophenyl)carbamate?
The canonical SMILES for (5-methyl-2-nitrophenyl)methyl N-(3-nitrophenyl)carbamate is Cc1ccc([N+](=O)[O-])c(COC(=O)Nc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of (5-methyl-2-nitrophenyl)methyl N-(3-nitrophenyl)carbamate?
The InChIKey is GWCHQWODUOSMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O6/c1-10-5-6-14(18(22)23)11(7-10)9-24-15(19)16-12-3-2-4-13(8-12)17(20)21/h2-8H,9H2,1H3,(H,16,19).
What are the key properties of (5-methyl-2-nitrophenyl)methyl N-(3-nitrophenyl)carbamate?
(5-methyl-2-nitrophenyl)methyl N-(3-nitrophenyl)carbamate has a molecular weight of 331.28 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-nitrophenyl)methyl N-(3-nitrophenyl)carbamate is sourced from PubChem (CID 87975197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).