2-amino-N-(4-cyano-2-nitrophenyl)pentanamide

C12H14N4O3 — CID 78965671

IUPAC2-amino-N-(4-cyano-2-nitrophenyl)pentanamide
SMILESCCCC(N)C(=O)Nc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O3/c1-2-3-9(14)12(17)15-10-5-4-8(7-13)6-11(10)16(18)19/h4-6,9H,2-3,14H2,1H3,(H,15,17)
InChIKeyOBSWAZKCEVCQAH-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.53
Rot. Bonds5

About 2-amino-N-(4-cyano-2-nitrophenyl)pentanamide

2-amino-N-(4-cyano-2-nitrophenyl)pentanamide (PubChem CID 78965671) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-amino-N-(4-cyano-2-nitrophenyl)pentanamide.

Molecular Properties

Compound Name2-amino-N-(4-cyano-2-nitrophenyl)pentanamide
PubChem CID78965671
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name2-amino-N-(4-cyano-2-nitrophenyl)pentanamide
SMILESCCCC(N)C(=O)Nc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O3/c1-2-3-9(14)12(17)15-10-5-4-8(7-13)6-11(10)16(18)19/h4-6,9H,2-3,14H2,1H3,(H,15,17)
InChIKeyOBSWAZKCEVCQAH-UHFFFAOYSA-N
XLogP1.53
TPSA122.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.53
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

(2R)-2-amino-N-(4-cyano-2-nitrophenyl)-4-methylpentanamide
CID 104903546
2-cyano-N-(4-cyano-2-nitrophenyl)propanamide
CID 107856935
3-amino-N-(4-cyano-2-nitrophenyl)-2-methoxypropanamide
CID 106112938
2-bromo-N-(4-cyano-2-nitrophenyl)-3-methylbutanamide
CID 78965252
2-amino-N-(5-chloro-2-nitrophenyl)pentanamide
CID 43703652
(2S)-2-amino-N-(2-cyano-4-nitrophenyl)hexanamide
CID 107144173
(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)hexanamide
CID 107143998
2-amino-N-(4-hydroxy-2-nitrophenyl)-4-methylsulfonylbutanamide
CID 43695982
4-(hex-1-yn-3-ylamino)-3-nitrobenzonitrile
CID 114161462
3-(4-cyano-2-nitrophenyl)-1-ethyl-1-methylurea
CID 116656212
3-nitro-4-(octan-4-ylamino)benzonitrile
CID 106026522
2-amino-N-(2,4-difluoro-5-nitrophenyl)pentanamide
CID 43709921

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(4-cyano-2-nitrophenyl)pentanamide?
The IUPAC name of 2-amino-N-(4-cyano-2-nitrophenyl)pentanamide (CID 78965671) is 2-amino-N-(4-cyano-2-nitrophenyl)pentanamide.
What is the SMILES notation for 2-amino-N-(4-cyano-2-nitrophenyl)pentanamide?
The canonical SMILES for 2-amino-N-(4-cyano-2-nitrophenyl)pentanamide is CCCC(N)C(=O)Nc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 2-amino-N-(4-cyano-2-nitrophenyl)pentanamide?
The InChIKey is OBSWAZKCEVCQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-2-3-9(14)12(17)15-10-5-4-8(7-13)6-11(10)16(18)19/h4-6,9H,2-3,14H2,1H3,(H,15,17).
What are the key properties of 2-amino-N-(4-cyano-2-nitrophenyl)pentanamide?
2-amino-N-(4-cyano-2-nitrophenyl)pentanamide has a molecular weight of 262.27 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(4-cyano-2-nitrophenyl)pentanamide is sourced from PubChem (CID 78965671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).