(E)-3-(4-chloro-3-nitrophenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide

C11H9ClN6O3 — CID 953418

IUPAC(E)-3-(4-chloro-3-nitrophenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide
SMILESCn1nnc(NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C11H9ClN6O3/c1-17-15-11(14-16-17)13-10(19)5-3-7-2-4-8(12)9(6-7)18(20)21/h2-6H,1H3,(H,13,15,19)/b5-3+
InChIKeyAMAHFERIRMBYNR-HWKANZROSA-N
MW308.69 g/mol
LogP1.42
Rot. Bonds4

About (E)-3-(4-chloro-3-nitrophenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide

(E)-3-(4-chloro-3-nitrophenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide (PubChem CID 953418) has the molecular formula C11H9ClN6O3 and a molecular weight of 308.69 g/mol. Its IUPAC name is (E)-3-(4-chloro-3-nitrophenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chloro-3-nitrophenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide
PubChem CID953418
Molecular FormulaC11H9ClN6O3
Molecular Weight308.69 g/mol
Exact Mass308.04
IUPAC Name(E)-3-(4-chloro-3-nitrophenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide
SMILESCn1nnc(NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C11H9ClN6O3/c1-17-15-11(14-16-17)13-10(19)5-3-7-2-4-8(12)9(6-7)18(20)21/h2-6H,1H3,(H,13,15,19)/b5-3+
InChIKeyAMAHFERIRMBYNR-HWKANZROSA-N
XLogP1.42
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.69
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(E)-3-(4-chloro-3-nitrophenyl)-N-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]-N-(2-methyltetrazol-5-yl)prop-2-enamide
CID 17018550
(E)-3-(4-chloro-3-nitrophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 16959449
N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]phenyl]-2-methylpropanamide
CID 3843470
2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 28677711
(E)-N-[(2-methyltetrazol-5-yl)carbamothioyl]-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enamide
CID 17334740
(E)-3-(4-chloro-3-nitrophenyl)-N-(5-chloro-2-pyridinyl)prop-2-enamide
CID 21213207
N-(3-chloro-4-fluorophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 1327932
(E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione
CID 21416767
3-(3,4-dichlorophenyl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide
CID 1313034
(E)-3-(4-chloro-3-nitrophenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 7699851
(E)-3-(4-chloro-3-nitrophenyl)-N-(9H-fluoren-2-yl)prop-2-enamide
CID 2269262
(E)-3-(4-chloro-3-nitrophenyl)-N-pentan-3-ylprop-2-enamide
CID 24680911

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-3-nitrophenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-chloro-3-nitrophenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide (CID 953418) is (E)-3-(4-chloro-3-nitrophenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chloro-3-nitrophenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-chloro-3-nitrophenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide is Cn1nnc(NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)n1.
What is the InChIKey of (E)-3-(4-chloro-3-nitrophenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide?
The InChIKey is AMAHFERIRMBYNR-HWKANZROSA-N. The full InChI is InChI=1S/C11H9ClN6O3/c1-17-15-11(14-16-17)13-10(19)5-3-7-2-4-8(12)9(6-7)18(20)21/h2-6H,1H3,(H,13,15,19)/b5-3+.
What are the key properties of (E)-3-(4-chloro-3-nitrophenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide?
(E)-3-(4-chloro-3-nitrophenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide has a molecular weight of 308.69 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-3-nitrophenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide is sourced from PubChem (CID 953418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).