2-chloro-4-(iodomethyl)-1-[(E)-2-nitroprop-1-enyl]benzene

C10H9ClINO2 — CID 89224256

IUPAC2-chloro-4-(iodomethyl)-1-[(E)-2-nitroprop-1-enyl]benzene
SMILESC/C(=C\c1ccc(CI)cc1Cl)[N+](=O)[O-]
InChIInChI=1S/C10H9ClINO2/c1-7(13(14)15)4-9-3-2-8(6-12)5-10(9)11/h2-5H,6H2,1H3/b7-4+
InChIKeyGJWOAHIJJXDTBA-QPJJXVBHSA-N
MW337.54 g/mol
LogP3.91
Rot. Bonds3

About 2-chloro-4-(iodomethyl)-1-[(E)-2-nitroprop-1-enyl]benzene

2-chloro-4-(iodomethyl)-1-[(E)-2-nitroprop-1-enyl]benzene (PubChem CID 89224256) has the molecular formula C10H9ClINO2 and a molecular weight of 337.54 g/mol. Its IUPAC name is 2-chloro-4-(iodomethyl)-1-[(E)-2-nitroprop-1-enyl]benzene.

Molecular Properties

Compound Name2-chloro-4-(iodomethyl)-1-[(E)-2-nitroprop-1-enyl]benzene
PubChem CID89224256
Molecular FormulaC10H9ClINO2
Molecular Weight337.54 g/mol
Exact Mass336.94
IUPAC Name2-chloro-4-(iodomethyl)-1-[(E)-2-nitroprop-1-enyl]benzene
SMILESC/C(=C\c1ccc(CI)cc1Cl)[N+](=O)[O-]
InChIInChI=1S/C10H9ClINO2/c1-7(13(14)15)4-9-3-2-8(6-12)5-10(9)11/h2-5H,6H2,1H3/b7-4+
InChIKeyGJWOAHIJJXDTBA-QPJJXVBHSA-N
XLogP3.91
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.54
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

4-bromo-2-chloro-1-(2-nitroprop-1-enyl)benzene
CID 67342127
4-chloro-2-fluoro-1-(2-nitroprop-1-enyl)benzene
CID 123795160
1-[2-chloro-4-(iodomethyl)phenyl]ethanone
CID 89335114
1,3-dichloro-5-(2-nitroprop-1-enyl)benzene
CID 76913009
2-[(E)-2-nitroprop-1-enyl]benzene-1,4-diol
CID 24988512
2-chloro-1-fluoro-4-[(Z)-2-nitroprop-1-enyl]benzene
CID 81165656
2,4-dimethoxy-1-[(Z)-2-nitroprop-1-enyl]benzene
CID 5374508
4-bromo-2-[(Z)-2-nitroprop-1-enyl]phenol
CID 96838868
1,4-difluoro-2-[(E)-2-nitroprop-1-enyl]benzene
CID 24721448
6-chloro-3-[(E)-2-nitroprop-1-enyl]-1H-indole
CID 46867787
1-(methoxymethyl)-4-(2-nitroprop-1-enyl)benzene
CID 77098903
3-[2,3-dichloro-4-[(Z)-2-nitroprop-1-enyl]phenoxy]propanoic acid
CID 67914060

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(iodomethyl)-1-[(E)-2-nitroprop-1-enyl]benzene?
The IUPAC name of 2-chloro-4-(iodomethyl)-1-[(E)-2-nitroprop-1-enyl]benzene (CID 89224256) is 2-chloro-4-(iodomethyl)-1-[(E)-2-nitroprop-1-enyl]benzene.
What is the SMILES notation for 2-chloro-4-(iodomethyl)-1-[(E)-2-nitroprop-1-enyl]benzene?
The canonical SMILES for 2-chloro-4-(iodomethyl)-1-[(E)-2-nitroprop-1-enyl]benzene is C/C(=C\c1ccc(CI)cc1Cl)[N+](=O)[O-].
What is the InChIKey of 2-chloro-4-(iodomethyl)-1-[(E)-2-nitroprop-1-enyl]benzene?
The InChIKey is GJWOAHIJJXDTBA-QPJJXVBHSA-N. The full InChI is InChI=1S/C10H9ClINO2/c1-7(13(14)15)4-9-3-2-8(6-12)5-10(9)11/h2-5H,6H2,1H3/b7-4+.
What are the key properties of 2-chloro-4-(iodomethyl)-1-[(E)-2-nitroprop-1-enyl]benzene?
2-chloro-4-(iodomethyl)-1-[(E)-2-nitroprop-1-enyl]benzene has a molecular weight of 337.54 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(iodomethyl)-1-[(E)-2-nitroprop-1-enyl]benzene is sourced from PubChem (CID 89224256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).