2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzamide

C16H13N3O4 — CID 6014839

IUPAC2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzamide
SMILESNC(=O)c1ccccc1NC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O4/c17-16(21)12-6-2-3-7-13(12)18-15(20)10-9-11-5-1-4-8-14(11)19(22)23/h1-10H,(H2,17,21)(H,18,20)/b10-9+
InChIKeyNWLVGCMLJPYANB-MDZDMXLPSA-N
MW311.30 g/mol
LogP2.35
Rot. Bonds5

About 2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzamide

2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzamide (PubChem CID 6014839) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzamide.

Molecular Properties

Compound Name2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzamide
PubChem CID6014839
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzamide
SMILESNC(=O)c1ccccc1NC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O4/c17-16(21)12-6-2-3-7-13(12)18-15(20)10-9-11-5-1-4-8-14(11)19(22)23/h1-10H,(H2,17,21)(H,18,20)/b10-9+
InChIKeyNWLVGCMLJPYANB-MDZDMXLPSA-N
XLogP2.35
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.35
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

N-(2-acetylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 73449712
N-(2-bromophenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 4049212
N-benzyl-2-[3-(2-nitrophenyl)prop-2-enoylamino]benzamide
CID 3319172
(E)-3-(2-nitrophenyl)-N-(2-phenoxyphenyl)prop-2-enamide
CID 26881562
(E)-N-[2-(difluoromethoxy)phenyl]-3-(2-nitrophenyl)prop-2-enamide
CID 17395073
(E)-3-(2-nitrophenyl)-N-(2-pyridin-4-ylphenyl)prop-2-enamide
CID 166201662
(E)-N-(2,5-difluorophenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 40650884
4-chloro-2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292141
(E)-N-[2-(2-chlorophenoxy)phenyl]-3-(2-nitrophenyl)prop-2-enamide
CID 16568447
(E)-N'-acetyl-3-(2-nitrophenyl)prop-2-enehydrazide
CID 30769477
N-(2-chloro-4-nitrophenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 3364955
5-methoxy-N-methyl-2-[3-(2-nitrophenyl)prop-2-enoylamino]benzamide
CID 72684550

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzamide?
The IUPAC name of 2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzamide (CID 6014839) is 2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzamide.
What is the SMILES notation for 2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzamide?
The canonical SMILES for 2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzamide is NC(=O)c1ccccc1NC(=O)/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzamide?
The InChIKey is NWLVGCMLJPYANB-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H13N3O4/c17-16(21)12-6-2-3-7-13(12)18-15(20)10-9-11-5-1-4-8-14(11)19(22)23/h1-10H,(H2,17,21)(H,18,20)/b10-9+.
What are the key properties of 2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzamide?
2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzamide has a molecular weight of 311.30 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzamide is sourced from PubChem (CID 6014839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).