[1-amino-3-(4-nitrophenyl)propylidene]carbamic acid

C10H11N3O4 — CID 57357003

IUPAC[1-amino-3-(4-nitrophenyl)propylidene]carbamic acid
SMILESNC(CCc1ccc([N+](=O)[O-])cc1)=NC(=O)O
InChIInChI=1S/C10H11N3O4/c11-9(12-10(14)15)6-3-7-1-4-8(5-2-7)13(16)17/h1-2,4-5H,3,6H2,(H2,11,12)(H,14,15)
InChIKeyLRCNGNVSDCJLGN-UHFFFAOYSA-N
MW237.22 g/mol
LogP1.56
Rot. Bonds4

About [1-amino-3-(4-nitrophenyl)propylidene]carbamic acid

[1-amino-3-(4-nitrophenyl)propylidene]carbamic acid (PubChem CID 57357003) has the molecular formula C10H11N3O4 and a molecular weight of 237.22 g/mol. Its IUPAC name is [1-amino-3-(4-nitrophenyl)propylidene]carbamic acid.

Molecular Properties

Compound Name[1-amino-3-(4-nitrophenyl)propylidene]carbamic acid
PubChem CID57357003
Molecular FormulaC10H11N3O4
Molecular Weight237.22 g/mol
Exact Mass237.07
IUPAC Name[1-amino-3-(4-nitrophenyl)propylidene]carbamic acid
SMILESNC(CCc1ccc([N+](=O)[O-])cc1)=NC(=O)O
InChIInChI=1S/C10H11N3O4/c11-9(12-10(14)15)6-3-7-1-4-8(5-2-7)13(16)17/h1-2,4-5H,3,6H2,(H2,11,12)(H,14,15)
InChIKeyLRCNGNVSDCJLGN-UHFFFAOYSA-N
XLogP1.56
TPSA118.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-(4-nitrophenyl)propanoate
CID 6923582
acetic acid;N-carbamoyl-3-(4-nitrophenyl)propanamide
CID 139082247
3-[4-(4-nitrophenoxy)phenyl]propanoic acid
CID 91871996
sodium;(carbamoylamino) 3-(4-nitrophenyl)propanoate;hydride
CID 175060569
[3-(4-nitrophenyl)-1-(3-sulfanylpyrrolidin-1-yl)propylidene]carbamic acid
CID 53395279
3-(4-nitrophenyl)propyl hydrogen carbonate
CID 67493125
bis[2-(4-nitrophenyl)ethyl] hexanedioate
CID 132820351
1-(azetidin-1-yl)-3-(4-nitrophenyl)propan-1-one
CID 69030579
hydron;2-(4-nitrophenyl)ethanol
CID 131851380
2-methylidene-4-(4-nitrophenyl)butanal
CID 173168276
tert-butyl N-[5-(4-nitrophenyl)-3-oxo-1-phenylpentan-2-ylidene]carbamate
CID 123856710
9-(4-nitrophenyl)nonyl hydrogen carbonate
CID 178069653

Frequently Asked Questions

What is the IUPAC name of [1-amino-3-(4-nitrophenyl)propylidene]carbamic acid?
The IUPAC name of [1-amino-3-(4-nitrophenyl)propylidene]carbamic acid (CID 57357003) is [1-amino-3-(4-nitrophenyl)propylidene]carbamic acid.
What is the SMILES notation for [1-amino-3-(4-nitrophenyl)propylidene]carbamic acid?
The canonical SMILES for [1-amino-3-(4-nitrophenyl)propylidene]carbamic acid is NC(CCc1ccc([N+](=O)[O-])cc1)=NC(=O)O.
What is the InChIKey of [1-amino-3-(4-nitrophenyl)propylidene]carbamic acid?
The InChIKey is LRCNGNVSDCJLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O4/c11-9(12-10(14)15)6-3-7-1-4-8(5-2-7)13(16)17/h1-2,4-5H,3,6H2,(H2,11,12)(H,14,15).
What are the key properties of [1-amino-3-(4-nitrophenyl)propylidene]carbamic acid?
[1-amino-3-(4-nitrophenyl)propylidene]carbamic acid has a molecular weight of 237.22 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-3-(4-nitrophenyl)propylidene]carbamic acid is sourced from PubChem (CID 57357003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).