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

C11H9N7O3 — CID 169342413

IUPAC3-(5-methoxy-2-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCOc1ccc([N+](=O)[O-])c(NC=C(C#N)c2nn[nH]n2)c1
InChIInChI=1S/C11H9N7O3/c1-21-8-2-3-10(18(19)20)9(4-8)13-6-7(5-12)11-14-16-17-15-11/h2-4,6,13H,1H3,(H,14,15,16,17)
InChIKeyJTXWGFLXZWMODQ-UHFFFAOYSA-N
MW287.24 g/mol
LogP1.09
Rot. Bonds5

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

3-(5-methoxy-2-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169342413) has the molecular formula C11H9N7O3 and a molecular weight of 287.24 g/mol. Its IUPAC name is 3-(5-methoxy-2-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(5-methoxy-2-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169342413
Molecular FormulaC11H9N7O3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Name3-(5-methoxy-2-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCOc1ccc([N+](=O)[O-])c(NC=C(C#N)c2nn[nH]n2)c1
InChIInChI=1S/C11H9N7O3/c1-21-8-2-3-10(18(19)20)9(4-8)13-6-7(5-12)11-14-16-17-15-11/h2-4,6,13H,1H3,(H,14,15,16,17)
InChIKeyJTXWGFLXZWMODQ-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-methoxy-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346754
3-(2-fluoro-4-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342487
3-(2,4-difluoro-3-methyl-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344989
3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345760
3-[(5-nitronaphthalen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345165
3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-nitroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346240
3-(2-acetyl-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343338
3-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345976
3-(3-bromo-2-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342452
3-(3,5-dinitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342691
3-[2-fluoro-5-methoxy-3-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344237
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-nitrobenzoic acid
CID 169342609

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-2-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(5-methoxy-2-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169342413) is 3-(5-methoxy-2-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(5-methoxy-2-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(5-methoxy-2-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is COc1ccc([N+](=O)[O-])c(NC=C(C#N)c2nn[nH]n2)c1.
What is the InChIKey of 3-(5-methoxy-2-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is JTXWGFLXZWMODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N7O3/c1-21-8-2-3-10(18(19)20)9(4-8)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-(5-methoxy-2-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-(5-methoxy-2-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-(5-methoxy-2-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169342413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).