3-(2-methoxy-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C11H9N7O3 — CID 169346754

IUPAC3-(2-methoxy-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCOc1ccc([N+](=O)[O-])cc1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C11H9N7O3/c1-21-10-3-2-8(18(19)20)4-9(10)13-6-7(5-12)11-14-16-17-15-11/h2-4,6,13H,1H3,(H,14,15,16,17)
InChIKeyLQKAQEUTNOJPEU-UHFFFAOYSA-N
MW287.24 g/mol
LogP1.09
Rot. Bonds5

About 3-(2-methoxy-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-(2-methoxy-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169346754) has the molecular formula C11H9N7O3 and a molecular weight of 287.24 g/mol. Its IUPAC name is 3-(2-methoxy-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2-methoxy-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169346754
Molecular FormulaC11H9N7O3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Name3-(2-methoxy-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCOc1ccc([N+](=O)[O-])cc1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C11H9N7O3/c1-21-10-3-2-8(18(19)20)4-9(10)13-6-7(5-12)11-14-16-17-15-11/h2-4,6,13H,1H3,(H,14,15,16,17)
InChIKeyLQKAQEUTNOJPEU-UHFFFAOYSA-N
XLogP1.09
TPSA142.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 51.09
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-(2-acetyl-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343338
3-(5-chloro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342755
3-(5-methoxy-2-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342413
3-(3,5-dinitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342691
3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342114
3-(2,6-diiodo-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342726
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4,5-dimethoxybenzenecarbothioamide
CID 169346631
methyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-6-nitrobenzoate
CID 169347005
3-(2,4-difluoro-3-methyl-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344989
3-[4-(1-hydroxyethyl)-2-methoxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343851
3-[2-(4-nitropyrazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345933
3-(3-bromo-2-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342452

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(2-methoxy-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169346754) is 3-(2-methoxy-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(2-methoxy-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(2-methoxy-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is COc1ccc([N+](=O)[O-])cc1NC=C(C#N)c1nn[nH]n1.
What is the InChIKey of 3-(2-methoxy-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is LQKAQEUTNOJPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N7O3/c1-21-10-3-2-8(18(19)20)4-9(10)13-6-7(5-12)11-14-16-17-15-11/h2-4,6,13H,1H3,(H,14,15,16,17).
What are the key properties of 3-(2-methoxy-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-(2-methoxy-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 287.24 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169346754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).