tert-butyl N-(3-nitroanilino)carbamate

C11H15N3O4 — CID 19085949

IUPACtert-butyl N-(3-nitroanilino)carbamate
SMILESCC(C)(C)OC(=O)NNc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H15N3O4/c1-11(2,3)18-10(15)13-12-8-5-4-6-9(7-8)14(16)17/h4-7,12H,1-3H3,(H,13,15)
InChIKeyGZNVLFZCNZCRQW-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.45
Rot. Bonds3

About tert-butyl N-(3-nitroanilino)carbamate

tert-butyl N-(3-nitroanilino)carbamate (PubChem CID 19085949) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is tert-butyl N-(3-nitroanilino)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-nitroanilino)carbamate
PubChem CID19085949
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Nametert-butyl N-(3-nitroanilino)carbamate
SMILESCC(C)(C)OC(=O)NNc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H15N3O4/c1-11(2,3)18-10(15)13-12-8-5-4-6-9(7-8)14(16)17/h4-7,12H,1-3H3,(H,13,15)
InChIKeyGZNVLFZCNZCRQW-UHFFFAOYSA-N
XLogP2.45
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.45
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

tert-butyl N-[3-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl]carbamate
CID 27662819
benzyl N-(3-nitroanilino)carbamate
CID 11414973
tert-butyl N-[(3-nitrophenyl)methylideneamino]carbamate
CID 687311
tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate
CID 21077618
tert-butyl N-[2-fluoro-2-(3-nitrophenyl)ethyl]carbamate
CID 175061455
methyl N-[3-(3-nitrophenyl)phenyl]carbamate
CID 110459530
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
tert-butyl N-[(1R,2S)-2-(3-nitrophenyl)cyclopropyl]carbamate
CID 20666535
1-(3-nitroanilino)propan-2-one
CID 141021170
tert-butyl N-[(4-nitrophenyl)carbamothioylamino]carbamate
CID 7987756
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoic acid
CID 18405577
tert-butyl N-[1-(3-nitrophenyl)-5-oxopyrrolidin-3-yl]carbamate
CID 156663121

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-nitroanilino)carbamate?
The IUPAC name of tert-butyl N-(3-nitroanilino)carbamate (CID 19085949) is tert-butyl N-(3-nitroanilino)carbamate.
What is the SMILES notation for tert-butyl N-(3-nitroanilino)carbamate?
The canonical SMILES for tert-butyl N-(3-nitroanilino)carbamate is CC(C)(C)OC(=O)NNc1cccc([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl N-(3-nitroanilino)carbamate?
The InChIKey is GZNVLFZCNZCRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-11(2,3)18-10(15)13-12-8-5-4-6-9(7-8)14(16)17/h4-7,12H,1-3H3,(H,13,15).
What are the key properties of tert-butyl N-(3-nitroanilino)carbamate?
tert-butyl N-(3-nitroanilino)carbamate has a molecular weight of 253.26 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-nitroanilino)carbamate is sourced from PubChem (CID 19085949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).