3-(2,4-difluoro-3-methyl-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C11H7F2N7O2 — CID 169344989

IUPAC3-(2,4-difluoro-3-methyl-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1c(F)c(NC=C(C#N)c2nn[nH]n2)cc([N+](=O)[O-])c1F
InChIInChI=1S/C11H7F2N7O2/c1-5-9(12)7(2-8(10(5)13)20(21)22)15-4-6(3-14)11-16-18-19-17-11/h2,4,15H,1H3,(H,16,17,18,19)
InChIKeyBGRJJOZCRHBLLE-UHFFFAOYSA-N
MW307.22 g/mol
LogP1.67
Rot. Bonds4

About 3-(2,4-difluoro-3-methyl-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-(2,4-difluoro-3-methyl-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169344989) has the molecular formula C11H7F2N7O2 and a molecular weight of 307.22 g/mol. Its IUPAC name is 3-(2,4-difluoro-3-methyl-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2,4-difluoro-3-methyl-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169344989
Molecular FormulaC11H7F2N7O2
Molecular Weight307.22 g/mol
Exact Mass307.06
IUPAC Name3-(2,4-difluoro-3-methyl-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1c(F)c(NC=C(C#N)c2nn[nH]n2)cc([N+](=O)[O-])c1F
InChIInChI=1S/C11H7F2N7O2/c1-5-9(12)7(2-8(10(5)13)20(21)22)15-4-6(3-14)11-16-18-19-17-11/h2,4,15H,1H3,(H,16,17,18,19)
InChIKeyBGRJJOZCRHBLLE-UHFFFAOYSA-N
XLogP1.67
TPSA133.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 51.67
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-fluoro-3-methyl-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343643
3-(2-methyl-3-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342160
3-(2,4-dibromo-3-fluoro-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346290
3-(5-methoxy-2-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342413
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-nitro-4-(trifluoromethylsulfonyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345976
3-[4-chloro-2-nitro-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342711
3-[(5-nitronaphthalen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345165
3-(2,6-diiodo-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342726
3-(4,6-dibromo-2-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346600
3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345215
3-(3,5-dinitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342691

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluoro-3-methyl-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(2,4-difluoro-3-methyl-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169344989) is 3-(2,4-difluoro-3-methyl-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(2,4-difluoro-3-methyl-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(2,4-difluoro-3-methyl-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is Cc1c(F)c(NC=C(C#N)c2nn[nH]n2)cc([N+](=O)[O-])c1F.
What is the InChIKey of 3-(2,4-difluoro-3-methyl-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is BGRJJOZCRHBLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2N7O2/c1-5-9(12)7(2-8(10(5)13)20(21)22)15-4-6(3-14)11-16-18-19-17-11/h2,4,15H,1H3,(H,16,17,18,19).
What are the key properties of 3-(2,4-difluoro-3-methyl-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-(2,4-difluoro-3-methyl-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 307.22 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluoro-3-methyl-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169344989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).