N-methyl-N-[(2-nitrophenyl)methyl]but-2-enamide

C12H14N2O3 — CID 112726699

IUPACN-methyl-N-[(2-nitrophenyl)methyl]but-2-enamide
SMILESCC=CC(=O)N(C)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O3/c1-3-6-12(15)13(2)9-10-7-4-5-8-11(10)14(16)17/h3-8H,9H2,1-2H3
InChIKeyIKNILZPHCGVOHZ-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.13
Rot. Bonds4

About N-methyl-N-[(2-nitrophenyl)methyl]but-2-enamide

N-methyl-N-[(2-nitrophenyl)methyl]but-2-enamide (PubChem CID 112726699) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is N-methyl-N-[(2-nitrophenyl)methyl]but-2-enamide.

Molecular Properties

Compound NameN-methyl-N-[(2-nitrophenyl)methyl]but-2-enamide
PubChem CID112726699
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC NameN-methyl-N-[(2-nitrophenyl)methyl]but-2-enamide
SMILESCC=CC(=O)N(C)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O3/c1-3-6-12(15)13(2)9-10-7-4-5-8-11(10)14(16)17/h3-8H,9H2,1-2H3
InChIKeyIKNILZPHCGVOHZ-UHFFFAOYSA-N
XLogP2.13
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

N-methyl-2-nitro-N-[(2-nitrophenyl)methyl]benzamide
CID 46413108
dimethyl (E)-2-[methyl-[(2-nitrophenyl)methyl]amino]but-2-enedioate
CID 11449676
N-methyl-N-[(2-nitrophenyl)methyl]-2-propan-2-yloxyacetamide
CID 112686813
2-[2-[methyl-[(2-nitrophenyl)methyl]amino]-2-oxoethyl]sulfanylacetic acid
CID 115586778
4-hydroxy-N-methyl-N-[(2-nitrophenyl)methyl]pentanamide
CID 79200307
1-amino-N-methyl-N-[(2-nitrophenyl)methyl]cyclopentane-1-carboxamide
CID 60946127
4-amino-N,2-dimethyl-N-[(2-nitrophenyl)methyl]butanamide
CID 80542921
5-acetyl-N-methyl-N-[(2-nitrophenyl)methyl]thiophene-2-carboxamide
CID 46399191
(E)-N-[(2,4-dichlorophenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide
CID 9417737
N-methyl-N-(2-methylpropyl)-2-(2-nitrophenyl)acetamide
CID 134058659
3-amino-2-methoxy-N-methyl-N-[(2-nitrophenyl)methyl]propanamide
CID 106112051
N-methyl-N-[(2-nitrophenyl)methyl]-3-(propan-2-ylamino)propanamide
CID 60945755

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(2-nitrophenyl)methyl]but-2-enamide?
The IUPAC name of N-methyl-N-[(2-nitrophenyl)methyl]but-2-enamide (CID 112726699) is N-methyl-N-[(2-nitrophenyl)methyl]but-2-enamide.
What is the SMILES notation for N-methyl-N-[(2-nitrophenyl)methyl]but-2-enamide?
The canonical SMILES for N-methyl-N-[(2-nitrophenyl)methyl]but-2-enamide is CC=CC(=O)N(C)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-N-[(2-nitrophenyl)methyl]but-2-enamide?
The InChIKey is IKNILZPHCGVOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-3-6-12(15)13(2)9-10-7-4-5-8-11(10)14(16)17/h3-8H,9H2,1-2H3.
What are the key properties of N-methyl-N-[(2-nitrophenyl)methyl]but-2-enamide?
N-methyl-N-[(2-nitrophenyl)methyl]but-2-enamide has a molecular weight of 234.25 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2-nitrophenyl)methyl]but-2-enamide is sourced from PubChem (CID 112726699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).