3-(2,4-dibromo-3-fluoro-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C10H4Br2FN7O2 — CID 169346290

IUPAC3-(2,4-dibromo-3-fluoro-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1c([N+](=O)[O-])cc(Br)c(F)c1Br)c1nn[nH]n1
InChIInChI=1S/C10H4Br2FN7O2/c11-5-1-6(20(21)22)9(7(12)8(5)13)15-3-4(2-14)10-16-18-19-17-10/h1,3,15H,(H,16,17,18,19)
InChIKeyXVCIODKJFLIGMI-UHFFFAOYSA-N
MW433.00 g/mol
LogP2.75
Rot. Bonds4

About 3-(2,4-dibromo-3-fluoro-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-(2,4-dibromo-3-fluoro-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169346290) has the molecular formula C10H4Br2FN7O2 and a molecular weight of 433.00 g/mol. Its IUPAC name is 3-(2,4-dibromo-3-fluoro-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2,4-dibromo-3-fluoro-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169346290
Molecular FormulaC10H4Br2FN7O2
Molecular Weight433.00 g/mol
Exact Mass430.88
IUPAC Name3-(2,4-dibromo-3-fluoro-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1c([N+](=O)[O-])cc(Br)c(F)c1Br)c1nn[nH]n1
InChIInChI=1S/C10H4Br2FN7O2/c11-5-1-6(20(21)22)9(7(12)8(5)13)15-3-4(2-14)10-16-18-19-17-10/h1,3,15H,(H,16,17,18,19)
InChIKeyXVCIODKJFLIGMI-UHFFFAOYSA-N
XLogP2.75
TPSA133.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.00
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-fluoro-3-methyl-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343643
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-(3-bromo-4-fluoro-5-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343853
3-(3-bromo-2-fluoro-6-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346711
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
N-(2,4-dibromo-3-fluoro-6-nitrophenyl)formamide
CID 168651769
3-bromo-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluorobenzoic acid
CID 169342993
3-(3-chloro-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342345
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

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dibromo-3-fluoro-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(2,4-dibromo-3-fluoro-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169346290) is 3-(2,4-dibromo-3-fluoro-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(2,4-dibromo-3-fluoro-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(2,4-dibromo-3-fluoro-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1c([N+](=O)[O-])cc(Br)c(F)c1Br)c1nn[nH]n1.
What is the InChIKey of 3-(2,4-dibromo-3-fluoro-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is XVCIODKJFLIGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Br2FN7O2/c11-5-1-6(20(21)22)9(7(12)8(5)13)15-3-4(2-14)10-16-18-19-17-10/h1,3,15H,(H,16,17,18,19).
What are the key properties of 3-(2,4-dibromo-3-fluoro-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-(2,4-dibromo-3-fluoro-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 433.00 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dibromo-3-fluoro-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169346290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).