(E)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide

C12H10N2O3 — CID 27896773

IUPAC(E)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide
SMILESC#CCNC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H10N2O3/c1-2-8-13-12(15)7-6-10-4-3-5-11(9-10)14(16)17/h1,3-7,9H,8H2,(H,13,15)/b7-6+
InChIKeyNEZVSEVGHPTFDR-VOTSOKGWSA-N
MW230.22 g/mol
LogP1.36
Rot. Bonds4

About (E)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide

(E)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide (PubChem CID 27896773) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is (E)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide
PubChem CID27896773
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name(E)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide
SMILESC#CCNC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H10N2O3/c1-2-8-13-12(15)7-6-10-4-3-5-11(9-10)14(16)17/h1,3-7,9H,8H2,(H,13,15)/b7-6+
InChIKeyNEZVSEVGHPTFDR-VOTSOKGWSA-N
XLogP1.36
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.36
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-nitrophenyl)-N-pent-3-ynylprop-2-enamide
CID 115979788
methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]acetate
CID 5060069
(E)-3-(3-nitrophenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 43008648
(Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide
CID 22301701
(E)-N-(4-hydroxy-2,2-dimethylbutyl)-3-(3-nitrophenyl)prop-2-enamide
CID 103772913
(E)-N-(2-tert-butylsulfanylethyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2283739
(E)-N-(2-bromoprop-2-enyl)-3-(3-nitrophenyl)prop-2-enamide
CID 47439285
N-[3-(hydroxymethyl)pentan-3-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 76945959
3-(3-nitrophenyl)prop-2-enamide
CID 692292
(E)-N-(1-hydroxypropan-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 43419229
N-(3,3-diphenylpropyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3521340
(E)-3-(3-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 2281810

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide?
The IUPAC name of (E)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide (CID 27896773) is (E)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide.
What is the SMILES notation for (E)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide?
The canonical SMILES for (E)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide is C#CCNC(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide?
The InChIKey is NEZVSEVGHPTFDR-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H10N2O3/c1-2-8-13-12(15)7-6-10-4-3-5-11(9-10)14(16)17/h1,3-7,9H,8H2,(H,13,15)/b7-6+.
What are the key properties of (E)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide?
(E)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide has a molecular weight of 230.22 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide is sourced from PubChem (CID 27896773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).