(E)-3-(4-methoxyanilino)-N-methyl-2-nitroprop-2-enamide

C11H13N3O4 — CID 124670408

IUPAC(E)-3-(4-methoxyanilino)-N-methyl-2-nitroprop-2-enamide
SMILESCNC(=O)/C(=C\Nc1ccc(OC)cc1)[N+](=O)[O-]
InChIInChI=1S/C11H13N3O4/c1-12-11(15)10(14(16)17)7-13-8-3-5-9(18-2)6-4-8/h3-7,13H,1-2H3,(H,12,15)/b10-7+
InChIKeyADVZZECDLYQKBJ-JXMROGBWSA-N
MW251.24 g/mol
LogP0.97
Rot. Bonds5

About (E)-3-(4-methoxyanilino)-N-methyl-2-nitroprop-2-enamide

(E)-3-(4-methoxyanilino)-N-methyl-2-nitroprop-2-enamide (PubChem CID 124670408) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is (E)-3-(4-methoxyanilino)-N-methyl-2-nitroprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxyanilino)-N-methyl-2-nitroprop-2-enamide
PubChem CID124670408
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name(E)-3-(4-methoxyanilino)-N-methyl-2-nitroprop-2-enamide
SMILESCNC(=O)/C(=C\Nc1ccc(OC)cc1)[N+](=O)[O-]
InChIInChI=1S/C11H13N3O4/c1-12-11(15)10(14(16)17)7-13-8-3-5-9(18-2)6-4-8/h3-7,13H,1-2H3,(H,12,15)/b10-7+
InChIKeyADVZZECDLYQKBJ-JXMROGBWSA-N
XLogP0.97
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[(4-methoxyanilino)methylidene]propanedioic acid
CID 18473105
N-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]-4-methoxyaniline
CID 1487291
(Z)-2-chloro-3-(4-methoxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 132549616
(Z)-3-(4-bromoanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828353
(Z)-2-cyano-3-(4-hydroxyanilino)-N-(4-methoxyphenyl)prop-2-enamide
CID 108828384
3-anilino-2-(4-methoxyphenyl)prop-2-enoic acid
CID 70039469
3-(4-methoxyphenyl)-2-nitro-1-phenylprop-2-en-1-one
CID 85439668
N'-(4-fluorophenyl)-N-(4-methoxyphenyl)oxamide
CID 44995864
copper bis(2-(4-methoxyanilino)-2-oxoacetate)
CID 52913680
(Z)-2-cyano-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 19183442
(E)-N-(4-methoxyphenyl)-2-methyl-3-(4-nitrophenyl)prop-2-enamide
CID 6112838
1,3-bis(4-methoxyphenyl)urea
CID 139045428

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyanilino)-N-methyl-2-nitroprop-2-enamide?
The IUPAC name of (E)-3-(4-methoxyanilino)-N-methyl-2-nitroprop-2-enamide (CID 124670408) is (E)-3-(4-methoxyanilino)-N-methyl-2-nitroprop-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxyanilino)-N-methyl-2-nitroprop-2-enamide?
The canonical SMILES for (E)-3-(4-methoxyanilino)-N-methyl-2-nitroprop-2-enamide is CNC(=O)/C(=C\Nc1ccc(OC)cc1)[N+](=O)[O-].
What is the InChIKey of (E)-3-(4-methoxyanilino)-N-methyl-2-nitroprop-2-enamide?
The InChIKey is ADVZZECDLYQKBJ-JXMROGBWSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-12-11(15)10(14(16)17)7-13-8-3-5-9(18-2)6-4-8/h3-7,13H,1-2H3,(H,12,15)/b10-7+.
What are the key properties of (E)-3-(4-methoxyanilino)-N-methyl-2-nitroprop-2-enamide?
(E)-3-(4-methoxyanilino)-N-methyl-2-nitroprop-2-enamide has a molecular weight of 251.24 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyanilino)-N-methyl-2-nitroprop-2-enamide is sourced from PubChem (CID 124670408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).