2-amino-N-(4-nitrophenyl)butanediamide

C10H12N4O4 — CID 54928056

IUPAC2-amino-N-(4-nitrophenyl)butanediamide
SMILESNC(=O)CC(N)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H12N4O4/c11-8(5-9(12)15)10(16)13-6-1-3-7(4-2-6)14(17)18/h1-4,8H,5,11H2,(H2,12,15)(H,13,16)
InChIKeyIKTQTWCTIOQSDI-UHFFFAOYSA-N
MW252.23 g/mol
LogP-0.26
Rot. Bonds5

About 2-amino-N-(4-nitrophenyl)butanediamide

2-amino-N-(4-nitrophenyl)butanediamide (PubChem CID 54928056) has the molecular formula C10H12N4O4 and a molecular weight of 252.23 g/mol. Its IUPAC name is 2-amino-N-(4-nitrophenyl)butanediamide.

Molecular Properties

Compound Name2-amino-N-(4-nitrophenyl)butanediamide
PubChem CID54928056
Molecular FormulaC10H12N4O4
Molecular Weight252.23 g/mol
Exact Mass252.09
IUPAC Name2-amino-N-(4-nitrophenyl)butanediamide
SMILESNC(=O)CC(N)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H12N4O4/c11-8(5-9(12)15)10(16)13-6-1-3-7(4-2-6)14(17)18/h1-4,8H,5,11H2,(H2,12,15)(H,13,16)
InChIKeyIKTQTWCTIOQSDI-UHFFFAOYSA-N
XLogP-0.26
TPSA141.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
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

(3S)-3-amino-4-(4-nitroanilino)-4-oxobutanoic acid
CID 22859396
(2R)-2-amino-4-methyl-N-(4-nitrophenyl)pentanamide
CID 7269396
(2R)-2,6-diamino-N-(4-nitrophenyl)hexanamide
CID 25200925
2-amino-N-(4-chlorophenyl)butanediamide
CID 60846546
(2S)-2-amino-3-(4-hydroxyphenyl)-N-(4-nitrophenyl)propanamide
CID 22847699
2-amino-N-phenylbutanediamide;dihydrochloride
CID 70455433
(2R)-2-amino-3,3-dimethyl-N-(4-nitrophenyl)butanamide
CID 103928418
2-amino-N-[4-(methylsulfamoyl)phenyl]butanediamide
CID 60851728
acetic acid;(2S)-2-amino-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide
CID 22811857
2-ethyl-N-(4-nitrophenyl)butanamide
CID 2931276
(E)-3-[4-[(2,4-diamino-4-oxobutanoyl)amino]phenyl]prop-2-enoic acid
CID 115342327
[4-[[(2S)-4-amino-2-methyl-4-oxobutanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 118546404

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(4-nitrophenyl)butanediamide?
The IUPAC name of 2-amino-N-(4-nitrophenyl)butanediamide (CID 54928056) is 2-amino-N-(4-nitrophenyl)butanediamide.
What is the SMILES notation for 2-amino-N-(4-nitrophenyl)butanediamide?
The canonical SMILES for 2-amino-N-(4-nitrophenyl)butanediamide is NC(=O)CC(N)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-amino-N-(4-nitrophenyl)butanediamide?
The InChIKey is IKTQTWCTIOQSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O4/c11-8(5-9(12)15)10(16)13-6-1-3-7(4-2-6)14(17)18/h1-4,8H,5,11H2,(H2,12,15)(H,13,16).
What are the key properties of 2-amino-N-(4-nitrophenyl)butanediamide?
2-amino-N-(4-nitrophenyl)butanediamide has a molecular weight of 252.23 g/mol, XLogP of -0.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(4-nitrophenyl)butanediamide is sourced from PubChem (CID 54928056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).