benzyl N-(4-nitroanilino)carbamate

C14H13N3O4 — CID 101274161

IUPACbenzyl N-(4-nitroanilino)carbamate
SMILESO=C(NNc1ccc([N+](=O)[O-])cc1)OCc1ccccc1
InChIInChI=1S/C14H13N3O4/c18-14(21-10-11-4-2-1-3-5-11)16-15-12-6-8-13(9-7-12)17(19)20/h1-9,15H,10H2,(H,16,18)
InChIKeyZXIPWGWLFSBNMF-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.85
Rot. Bonds5

About benzyl N-(4-nitroanilino)carbamate

benzyl N-(4-nitroanilino)carbamate (PubChem CID 101274161) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is benzyl N-(4-nitroanilino)carbamate.

Molecular Properties

Compound Namebenzyl N-(4-nitroanilino)carbamate
PubChem CID101274161
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Namebenzyl N-(4-nitroanilino)carbamate
SMILESO=C(NNc1ccc([N+](=O)[O-])cc1)OCc1ccccc1
InChIInChI=1S/C14H13N3O4/c18-14(21-10-11-4-2-1-3-5-11)16-15-12-6-8-13(9-7-12)17(19)20/h1-9,15H,10H2,(H,16,18)
InChIKeyZXIPWGWLFSBNMF-UHFFFAOYSA-N
XLogP2.85
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

benzyl N-(3-nitroanilino)carbamate
CID 11414973
benzyl N-[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 74765224
benzyl N-[(2S,3R)-2,3-bis(4-nitroanilino)pentyl]carbamate
CID 102165395
benzyl N-[bis[(4-nitrophenyl)methoxy]phosphorylmethyl]carbamate
CID 14250016
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
benzyl N-[(3S)-3-(4-nitroanilino)-3-phenylpropyl]carbamate
CID 135026679
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
1-(4-nitrophenyl)-3-(4-phenylmethoxyphenyl)urea
CID 2956271
benzyl N-(3-fluoro-5-nitrophenyl)carbamate
CID 125116358
(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate
CID 70581994
2-[2-(4-nitrophenyl)hydrazinyl]-2-oxoacetic acid
CID 117061946
benzyl N-[(2S)-1-[[(2S)-4-methyl-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 71381317

Frequently Asked Questions

What is the IUPAC name of benzyl N-(4-nitroanilino)carbamate?
The IUPAC name of benzyl N-(4-nitroanilino)carbamate (CID 101274161) is benzyl N-(4-nitroanilino)carbamate.
What is the SMILES notation for benzyl N-(4-nitroanilino)carbamate?
The canonical SMILES for benzyl N-(4-nitroanilino)carbamate is O=C(NNc1ccc([N+](=O)[O-])cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-(4-nitroanilino)carbamate?
The InChIKey is ZXIPWGWLFSBNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c18-14(21-10-11-4-2-1-3-5-11)16-15-12-6-8-13(9-7-12)17(19)20/h1-9,15H,10H2,(H,16,18).
What are the key properties of benzyl N-(4-nitroanilino)carbamate?
benzyl N-(4-nitroanilino)carbamate has a molecular weight of 287.28 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-nitroanilino)carbamate is sourced from PubChem (CID 101274161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).