3-(2-fluoro-3-methyl-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C11H8FN7O2 — CID 169343643

IUPAC3-(2-fluoro-3-methyl-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1ccc([N+](=O)[O-])c(NC=C(C#N)c2nn[nH]n2)c1F
InChIInChI=1S/C11H8FN7O2/c1-6-2-3-8(19(20)21)10(9(6)12)14-5-7(4-13)11-15-17-18-16-11/h2-3,5,14H,1H3,(H,15,16,17,18)
InChIKeyVTDSABFHZIZZMH-UHFFFAOYSA-N
MW289.23 g/mol
LogP1.53
Rot. Bonds4

About 3-(2-fluoro-3-methyl-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-(2-fluoro-3-methyl-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169343643) has the molecular formula C11H8FN7O2 and a molecular weight of 289.23 g/mol. Its IUPAC name is 3-(2-fluoro-3-methyl-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2-fluoro-3-methyl-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169343643
Molecular FormulaC11H8FN7O2
Molecular Weight289.23 g/mol
Exact Mass289.07
IUPAC Name3-(2-fluoro-3-methyl-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1ccc([N+](=O)[O-])c(NC=C(C#N)c2nn[nH]n2)c1F
InChIInChI=1S/C11H8FN7O2/c1-6-2-3-8(19(20)21)10(9(6)12)14-5-7(4-13)11-15-17-18-16-11/h2-3,5,14H,1H3,(H,15,16,17,18)
InChIKeyVTDSABFHZIZZMH-UHFFFAOYSA-N
XLogP1.53
TPSA133.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.23
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2,4-difluoro-3-methyl-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344989
3-(2,4-dibromo-3-fluoro-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346290
3-(2-methyl-3-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342160
3-(2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342304
3-(3-chloro-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342345
3-(5-methoxy-2-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342413
3-(2,6-diiodo-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342726
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-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345760
6-chloro-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3-methylbenzoic acid
CID 169343904
3-[(5-nitronaphthalen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345165
3-(4,6-dibromo-2-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346600

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-3-methyl-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(2-fluoro-3-methyl-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169343643) is 3-(2-fluoro-3-methyl-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(2-fluoro-3-methyl-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(2-fluoro-3-methyl-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is Cc1ccc([N+](=O)[O-])c(NC=C(C#N)c2nn[nH]n2)c1F.
What is the InChIKey of 3-(2-fluoro-3-methyl-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is VTDSABFHZIZZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN7O2/c1-6-2-3-8(19(20)21)10(9(6)12)14-5-7(4-13)11-15-17-18-16-11/h2-3,5,14H,1H3,(H,15,16,17,18).
What are the key properties of 3-(2-fluoro-3-methyl-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-(2-fluoro-3-methyl-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 289.23 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-3-methyl-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169343643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).