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

C20H13Cl2N7O6 — CID 17018550

IUPAC(E)-3-(4-chloro-3-nitrophenyl)-N-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]-N-(2-methyltetrazol-5-yl)prop-2-enamide
SMILESCn1nnc(N(C(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C20H13Cl2N7O6/c1-26-24-20(23-25-26)27(18(30)8-4-12-2-6-14(21)16(10-12)28(32)33)19(31)9-5-13-3-7-15(22)17(11-13)29(34)35/h2-11H,1H3/b8-4+,9-5+
InChIKeyAVPACAQNVVPIPH-KBXRYBNXSA-N
MW518.27 g/mol
LogP3.62
Rot. Bonds7

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

(E)-3-(4-chloro-3-nitrophenyl)-N-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]-N-(2-methyltetrazol-5-yl)prop-2-enamide (PubChem CID 17018550) has the molecular formula C20H13Cl2N7O6 and a molecular weight of 518.27 g/mol. Its IUPAC name is (E)-3-(4-chloro-3-nitrophenyl)-N-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]-N-(2-methyltetrazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chloro-3-nitrophenyl)-N-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]-N-(2-methyltetrazol-5-yl)prop-2-enamide
PubChem CID17018550
Molecular FormulaC20H13Cl2N7O6
Molecular Weight518.27 g/mol
Exact Mass517.03
IUPAC Name(E)-3-(4-chloro-3-nitrophenyl)-N-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]-N-(2-methyltetrazol-5-yl)prop-2-enamide
SMILESCn1nnc(N(C(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C20H13Cl2N7O6/c1-26-24-20(23-25-26)27(18(30)8-4-12-2-6-14(21)16(10-12)28(32)33)19(31)9-5-13-3-7-15(22)17(11-13)29(34)35/h2-11H,1H3/b8-4+,9-5+
InChIKeyAVPACAQNVVPIPH-KBXRYBNXSA-N
XLogP3.62
TPSA167.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.27
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

Analyze (E)-3-(4-chloro-3-nitrophenyl)-N-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]-N-(2-methyltetrazol-5-yl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(4-chloro-3-nitrophenyl)-N-(2-methyltetrazol-5-yl)prop-2-enamide
CID 953418
3-(4-chloro-3-nitrophenyl)-N-(cyanomethyl)-N-ethylprop-2-enamide
CID 103598941
(E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione
CID 21416767
1-chloro-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-nitrobenzene
CID 125465323
tert-butyl 3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 76657442
3-(4-chloro-3-nitrophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 75616631
(E)-3-(4-chloro-3-nitrophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 16959449
(E)-3-(4-chloro-3-nitrophenyl)-N-pentan-3-ylprop-2-enamide
CID 24680911
(E)-3-(4-chloro-3-nitrophenyl)-2-methylprop-2-enoic acid
CID 67273079
2-[4-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]phenoxy]-N,N-diethylacetamide
CID 8815018
N-butyl-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 76859490
3-(4-chloro-3-nitrophenyl)prop-2-en-1-ol
CID 79334896

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-3-nitrophenyl)-N-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]-N-(2-methyltetrazol-5-yl)prop-2-enamide?
The IUPAC name of (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) is (E)-3-(4-chloro-3-nitrophenyl)-N-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]-N-(2-methyltetrazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chloro-3-nitrophenyl)-N-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]-N-(2-methyltetrazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-chloro-3-nitrophenyl)-N-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]-N-(2-methyltetrazol-5-yl)prop-2-enamide is Cn1nnc(N(C(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)n1.
What is the InChIKey of (E)-3-(4-chloro-3-nitrophenyl)-N-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]-N-(2-methyltetrazol-5-yl)prop-2-enamide?
The InChIKey is AVPACAQNVVPIPH-KBXRYBNXSA-N. The full InChI is InChI=1S/C20H13Cl2N7O6/c1-26-24-20(23-25-26)27(18(30)8-4-12-2-6-14(21)16(10-12)28(32)33)19(31)9-5-13-3-7-15(22)17(11-13)29(34)35/h2-11H,1H3/b8-4+,9-5+.
What are the key properties of (E)-3-(4-chloro-3-nitrophenyl)-N-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]-N-(2-methyltetrazol-5-yl)prop-2-enamide?
(E)-3-(4-chloro-3-nitrophenyl)-N-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]-N-(2-methyltetrazol-5-yl)prop-2-enamide has a molecular weight of 518.27 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-3-nitrophenyl)-N-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]-N-(2-methyltetrazol-5-yl)prop-2-enamide is sourced from PubChem (CID 17018550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).