2-cyano-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide

C13H15N3O4 — CID 62881537

IUPAC2-cyano-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C(C#N)C(C)C
InChIInChI=1S/C13H15N3O4/c1-8(2)10(7-14)13(17)15-11-5-4-9(16(18)19)6-12(11)20-3/h4-6,8,10H,1-3H3,(H,15,17)
InChIKeyZLCHPQSCJFKLAK-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.34
Rot. Bonds5

About 2-cyano-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide

2-cyano-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide (PubChem CID 62881537) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-cyano-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide.

Molecular Properties

Compound Name2-cyano-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide
PubChem CID62881537
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name2-cyano-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C(C#N)C(C)C
InChIInChI=1S/C13H15N3O4/c1-8(2)10(7-14)13(17)15-11-5-4-9(16(18)19)6-12(11)20-3/h4-6,8,10H,1-3H3,(H,15,17)
InChIKeyZLCHPQSCJFKLAK-UHFFFAOYSA-N
XLogP2.34
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.34
H-Bond Donors ≤ 51
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

(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide
CID 61179494
(2R)-N-(2-methoxy-4-nitrophenyl)-2-(4-nitrophenoxy)propanamide
CID 7816909
(2S)-2-(2-cyanophenoxy)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7382527
(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-4-methylpentanamide
CID 61179493
(2R)-2-(4-cyano-2-methoxyphenoxy)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7757422
(2S)-2-[(2-methoxy-4-nitrophenyl)carbamoylamino]propanoic acid
CID 62881546
N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782184
2-(3,5-dimethylphenoxy)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 53266234
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-methoxyacetate
CID 8018796
1-ethyl-3-(2-methoxy-4-nitrophenyl)urea
CID 108890439
[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] benzoate
CID 17425338
2-methylpropyl N-(2-methoxy-4-nitrophenyl)carbamate
CID 18877565

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide?
The IUPAC name of 2-cyano-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide (CID 62881537) is 2-cyano-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide.
What is the SMILES notation for 2-cyano-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide?
The canonical SMILES for 2-cyano-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide is COc1cc([N+](=O)[O-])ccc1NC(=O)C(C#N)C(C)C.
What is the InChIKey of 2-cyano-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide?
The InChIKey is ZLCHPQSCJFKLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-8(2)10(7-14)13(17)15-11-5-4-9(16(18)19)6-12(11)20-3/h4-6,8,10H,1-3H3,(H,15,17).
What are the key properties of 2-cyano-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide?
2-cyano-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide has a molecular weight of 277.28 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide is sourced from PubChem (CID 62881537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).