3-[3-(2-chloro-6-methylphenoxy)-5-nitroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C17H12ClN7O3 — CID 169345025

IUPAC3-[3-(2-chloro-6-methylphenoxy)-5-nitroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1cccc(Cl)c1Oc1cc(NC=C(C#N)c2nn[nH]n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H12ClN7O3/c1-10-3-2-4-15(18)16(10)28-14-6-12(5-13(7-14)25(26)27)20-9-11(8-19)17-21-23-24-22-17/h2-7,9,20H,1H3,(H,21,22,23,24)
InChIKeyFQZBKDMSABZQRQ-UHFFFAOYSA-N
MW397.78 g/mol
LogP3.84
Rot. Bonds6

About 3-[3-(2-chloro-6-methylphenoxy)-5-nitroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[3-(2-chloro-6-methylphenoxy)-5-nitroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169345025) has the molecular formula C17H12ClN7O3 and a molecular weight of 397.78 g/mol. Its IUPAC name is 3-[3-(2-chloro-6-methylphenoxy)-5-nitroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-(2-chloro-6-methylphenoxy)-5-nitroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169345025
Molecular FormulaC17H12ClN7O3
Molecular Weight397.78 g/mol
Exact Mass397.07
IUPAC Name3-[3-(2-chloro-6-methylphenoxy)-5-nitroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1cccc(Cl)c1Oc1cc(NC=C(C#N)c2nn[nH]n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H12ClN7O3/c1-10-3-2-4-15(18)16(10)28-14-6-12(5-13(7-14)25(26)27)20-9-11(8-19)17-21-23-24-22-17/h2-7,9,20H,1H3,(H,21,22,23,24)
InChIKeyFQZBKDMSABZQRQ-UHFFFAOYSA-N
XLogP3.84
TPSA142.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.78
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

3-(3,5-dinitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342691
3-(3-chloro-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342345
3-(2,6-diiodo-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342726
3-(2-methoxy-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346754
3-(2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342304
3-(2-methyl-3-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342160
3-[3-(3,4-dichlorophenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344292
3-[4-(3-chlorophenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342917
3-(2-acetyl-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343338
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-nitrobenzoic acid
CID 169342609
3-[(5-nitronaphthalen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345165
dimethyl 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzene-1,3-dicarboxylate
CID 169346788

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chloro-6-methylphenoxy)-5-nitroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[3-(2-chloro-6-methylphenoxy)-5-nitroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169345025) is 3-[3-(2-chloro-6-methylphenoxy)-5-nitroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[3-(2-chloro-6-methylphenoxy)-5-nitroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[3-(2-chloro-6-methylphenoxy)-5-nitroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is Cc1cccc(Cl)c1Oc1cc(NC=C(C#N)c2nn[nH]n2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[3-(2-chloro-6-methylphenoxy)-5-nitroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is FQZBKDMSABZQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN7O3/c1-10-3-2-4-15(18)16(10)28-14-6-12(5-13(7-14)25(26)27)20-9-11(8-19)17-21-23-24-22-17/h2-7,9,20H,1H3,(H,21,22,23,24).
What are the key properties of 3-[3-(2-chloro-6-methylphenoxy)-5-nitroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[3-(2-chloro-6-methylphenoxy)-5-nitroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 397.78 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chloro-6-methylphenoxy)-5-nitroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169345025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).