2-[4-[(3-nitroanilino)methyl]phenyl]prop-2-enamide

C16H15N3O3 — CID 22478688

IUPAC2-[4-[(3-nitroanilino)methyl]phenyl]prop-2-enamide
SMILESC=C(C(N)=O)c1ccc(CNc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H15N3O3/c1-11(16(17)20)13-7-5-12(6-8-13)10-18-14-3-2-4-15(9-14)19(21)22/h2-9,18H,1,10H2,(H2,17,20)
InChIKeyJLUIJQCHMODGQK-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.71
Rot. Bonds6

About 2-[4-[(3-nitroanilino)methyl]phenyl]prop-2-enamide

2-[4-[(3-nitroanilino)methyl]phenyl]prop-2-enamide (PubChem CID 22478688) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-[4-[(3-nitroanilino)methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-[4-[(3-nitroanilino)methyl]phenyl]prop-2-enamide
PubChem CID22478688
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name2-[4-[(3-nitroanilino)methyl]phenyl]prop-2-enamide
SMILESC=C(C(N)=O)c1ccc(CNc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H15N3O3/c1-11(16(17)20)13-7-5-12(6-8-13)10-18-14-3-2-4-15(9-14)19(21)22/h2-9,18H,1,10H2,(H2,17,20)
InChIKeyJLUIJQCHMODGQK-UHFFFAOYSA-N
XLogP2.71
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 9274128
2-[4-[(3-cyanoanilino)methyl]phenyl]prop-2-enamide
CID 22478755
N-[(4-tert-butylphenyl)methyl]-3-nitroaniline
CID 43425281
N-[(3,4-difluorophenyl)methyl]-3-nitroaniline
CID 43425288
[3-[(3-nitrophenyl)methylamino]phenyl]urea
CID 43744457
[3-[(3-nitrophenyl)methylamino]phenyl]methanol
CID 43231446
3-(3-nitroanilino)propanamide
CID 21238871
N-(2-hydroxyethyl)-3-[(4-nitrophenyl)methylamino]benzamide
CID 111601554
[3-[(3-nitrophenyl)methylamino]phenyl]carbamic acid
CID 66880539
3-nitro-N-(thiophen-3-ylmethyl)aniline
CID 43717961
4-[[(3-nitrophenyl)carbamothioylamino]methyl]benzoic acid
CID 17383830
3-(3-nitroanilino)propan-1-ol
CID 13409919

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-nitroanilino)methyl]phenyl]prop-2-enamide?
The IUPAC name of 2-[4-[(3-nitroanilino)methyl]phenyl]prop-2-enamide (CID 22478688) is 2-[4-[(3-nitroanilino)methyl]phenyl]prop-2-enamide.
What is the SMILES notation for 2-[4-[(3-nitroanilino)methyl]phenyl]prop-2-enamide?
The canonical SMILES for 2-[4-[(3-nitroanilino)methyl]phenyl]prop-2-enamide is C=C(C(N)=O)c1ccc(CNc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-[4-[(3-nitroanilino)methyl]phenyl]prop-2-enamide?
The InChIKey is JLUIJQCHMODGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-11(16(17)20)13-7-5-12(6-8-13)10-18-14-3-2-4-15(9-14)19(21)22/h2-9,18H,1,10H2,(H2,17,20).
What are the key properties of 2-[4-[(3-nitroanilino)methyl]phenyl]prop-2-enamide?
2-[4-[(3-nitroanilino)methyl]phenyl]prop-2-enamide has a molecular weight of 297.31 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-nitroanilino)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 22478688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).