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

C14H14N2O3 — CID 115979788

IUPAC(E)-3-(3-nitrophenyl)-N-pent-3-ynylprop-2-enamide
SMILESCC#CCCNC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O3/c1-2-3-4-10-15-14(17)9-8-12-6-5-7-13(11-12)16(18)19/h5-9,11H,4,10H2,1H3,(H,15,17)/b9-8+
InChIKeyBLYMGSAXIVHCTC-CMDGGOBGSA-N
MW258.28 g/mol
LogP2.14
Rot. Bonds5

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

(E)-3-(3-nitrophenyl)-N-pent-3-ynylprop-2-enamide (PubChem CID 115979788) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is (E)-3-(3-nitrophenyl)-N-pent-3-ynylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-nitrophenyl)-N-pent-3-ynylprop-2-enamide
PubChem CID115979788
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name(E)-3-(3-nitrophenyl)-N-pent-3-ynylprop-2-enamide
SMILESCC#CCCNC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O3/c1-2-3-4-10-15-14(17)9-8-12-6-5-7-13(11-12)16(18)19/h5-9,11H,4,10H2,1H3,(H,15,17)/b9-8+
InChIKeyBLYMGSAXIVHCTC-CMDGGOBGSA-N
XLogP2.14
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-prop-2-ynylprop-2-enamide
CID 27896773
(E)-N-(2-tert-butylsulfanylethyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2283739
(Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide
CID 22301701
methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]acetate
CID 5060069
(E)-3-(3-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 2281810
N-(3,3-diphenylpropyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3521340
(E)-3-(3-nitrophenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 43008648
(Z)-N-[2-(4-fluorophenyl)ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 2287879
(E)-N-(4-hydroxy-2,2-dimethylbutyl)-3-(3-nitrophenyl)prop-2-enamide
CID 103772913
(E)-N-[2-(2-fluorophenoxy)ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 7927597
N-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 72687167
(E)-N-(2-bromoprop-2-enyl)-3-(3-nitrophenyl)prop-2-enamide
CID 47439285

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-nitrophenyl)-N-pent-3-ynylprop-2-enamide?
The IUPAC name of (E)-3-(3-nitrophenyl)-N-pent-3-ynylprop-2-enamide (CID 115979788) is (E)-3-(3-nitrophenyl)-N-pent-3-ynylprop-2-enamide.
What is the SMILES notation for (E)-3-(3-nitrophenyl)-N-pent-3-ynylprop-2-enamide?
The canonical SMILES for (E)-3-(3-nitrophenyl)-N-pent-3-ynylprop-2-enamide is CC#CCCNC(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-(3-nitrophenyl)-N-pent-3-ynylprop-2-enamide?
The InChIKey is BLYMGSAXIVHCTC-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-2-3-4-10-15-14(17)9-8-12-6-5-7-13(11-12)16(18)19/h5-9,11H,4,10H2,1H3,(H,15,17)/b9-8+.
What are the key properties of (E)-3-(3-nitrophenyl)-N-pent-3-ynylprop-2-enamide?
(E)-3-(3-nitrophenyl)-N-pent-3-ynylprop-2-enamide has a molecular weight of 258.28 g/mol, XLogP of 2.14, 5 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-pent-3-ynylprop-2-enamide is sourced from PubChem (CID 115979788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).