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

C16H16N2O3 — CID 115532769

IUPAC(E)-N-(cyclopropylmethyl)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide
SMILESC#CCN(CC1CC1)C(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H16N2O3/c1-2-10-17(12-14-6-7-14)16(19)9-8-13-4-3-5-15(11-13)18(20)21/h1,3-5,8-9,11,14H,6-7,10,12H2/b9-8+
InChIKeySEIDMCUVAOGYTQ-CMDGGOBGSA-N
MW284.31 g/mol
LogP2.48
Rot. Bonds6

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

(E)-N-(cyclopropylmethyl)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide (PubChem CID 115532769) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is (E)-N-(cyclopropylmethyl)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(cyclopropylmethyl)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide
PubChem CID115532769
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name(E)-N-(cyclopropylmethyl)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide
SMILESC#CCN(CC1CC1)C(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H16N2O3/c1-2-10-17(12-14-6-7-14)16(19)9-8-13-4-3-5-15(11-13)18(20)21/h1,3-5,8-9,11,14H,6-7,10,12H2/b9-8+
InChIKeySEIDMCUVAOGYTQ-CMDGGOBGSA-N
XLogP2.48
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.48
H-Bond Donors ≤ 50
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

N,N-diethyl-3-(3-nitrophenyl)prop-2-enamide
CID 692295
(E)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide
CID 27896773
(E)-N-(cyclopropylmethyl)-3-(furan-2-yl)-N-prop-2-ynylprop-2-enamide
CID 115532594
(E)-N,N-bis[(2S)-butan-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 5415778
(Z)-3-(3-nitrophenyl)-N-[4-[[4-[[(Z)-3-(3-nitrophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]prop-2-enamide
CID 99060409
N-(cyclopropylmethyl)-2,6-difluoro-N-prop-2-ynylbenzamide
CID 115532787
N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)-3-(3-nitrophenyl)prop-2-enamide
CID 54506594
N-(cyclopropylmethyl)-2-methyl-3-nitro-N-prop-2-ynylbenzamide
CID 115532484
3-(3-nitrophenyl)prop-2-enamide
CID 692292
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
(E)-N-cyclopentyloxy-3-(3-nitrophenyl)prop-2-enamide
CID 83202528
(Z)-N-benzyl-3-(3-nitrophenyl)-N-phenylprop-2-enamide
CID 92896876

Frequently Asked Questions

What is the IUPAC name of (E)-N-(cyclopropylmethyl)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide?
The IUPAC name of (E)-N-(cyclopropylmethyl)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide (CID 115532769) is (E)-N-(cyclopropylmethyl)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide.
What is the SMILES notation for (E)-N-(cyclopropylmethyl)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide?
The canonical SMILES for (E)-N-(cyclopropylmethyl)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide is C#CCN(CC1CC1)C(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-N-(cyclopropylmethyl)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide?
The InChIKey is SEIDMCUVAOGYTQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-2-10-17(12-14-6-7-14)16(19)9-8-13-4-3-5-15(11-13)18(20)21/h1,3-5,8-9,11,14H,6-7,10,12H2/b9-8+.
What are the key properties of (E)-N-(cyclopropylmethyl)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide?
(E)-N-(cyclopropylmethyl)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide has a molecular weight of 284.31 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(cyclopropylmethyl)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide is sourced from PubChem (CID 115532769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).