4-chloro-2-nitro-1-[(E)-prop-1-enyl]benzene

C9H8ClNO2 — CID 57056957

IUPAC4-chloro-2-nitro-1-[(E)-prop-1-enyl]benzene
SMILESC/C=C/c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8ClNO2/c1-2-3-7-4-5-8(10)6-9(7)11(12)13/h2-6H,1H3/b3-2+
InChIKeyFMTDKDGTFNPQQU-NSCUHMNNSA-N
MW197.62 g/mol
LogP3.28
Rot. Bonds2

About 4-chloro-2-nitro-1-[(E)-prop-1-enyl]benzene

4-chloro-2-nitro-1-[(E)-prop-1-enyl]benzene (PubChem CID 57056957) has the molecular formula C9H8ClNO2 and a molecular weight of 197.62 g/mol. Its IUPAC name is 4-chloro-2-nitro-1-[(E)-prop-1-enyl]benzene.

Molecular Properties

Compound Name4-chloro-2-nitro-1-[(E)-prop-1-enyl]benzene
PubChem CID57056957
Molecular FormulaC9H8ClNO2
Molecular Weight197.62 g/mol
Exact Mass197.02
IUPAC Name4-chloro-2-nitro-1-[(E)-prop-1-enyl]benzene
SMILESC/C=C/c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8ClNO2/c1-2-3-7-4-5-8(10)6-9(7)11(12)13/h2-6H,1H3/b3-2+
InChIKeyFMTDKDGTFNPQQU-NSCUHMNNSA-N
XLogP3.28
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.62
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-chloro-2-nitrophenyl)ethenyl]-4-methyl-2-nitrobenzene
CID 54507727
1-[(E)-2-(4-chloro-2-nitrophenyl)ethenyl]-4-methyl-2-nitrobenzene
CID 21446805
1-[(E)-2-(2-bromophenyl)ethenyl]-4-chloro-2-nitrobenzene
CID 10712090
4-[2-(4-chloro-2-nitrophenyl)ethenyl]-N,N-dimethylaniline
CID 73186903
2-nitro-1-[(E)-prop-1-enyl]-4-(trifluoromethoxy)benzene
CID 11817469
1,4-dichloro-2-prop-1-enylbenzene
CID 70502505
4-chloro-2-[(E)-2-(2,4-dinitrophenyl)ethenyl]phenol
CID 6083825
2-[(E)-2-[(E)-but-2-enoxy]ethenyl]-4-chloro-1-nitrobenzene
CID 101388083
1-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2,4-dinitrobenzene
CID 6106908
CID 58697900
CID 58697900
1-bromo-4-chloro-2-nitrobenzene
CID 2794904
4-chloro-2-nitroaniline
CID 6979

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-nitro-1-[(E)-prop-1-enyl]benzene?
The IUPAC name of 4-chloro-2-nitro-1-[(E)-prop-1-enyl]benzene (CID 57056957) is 4-chloro-2-nitro-1-[(E)-prop-1-enyl]benzene.
What is the SMILES notation for 4-chloro-2-nitro-1-[(E)-prop-1-enyl]benzene?
The canonical SMILES for 4-chloro-2-nitro-1-[(E)-prop-1-enyl]benzene is C/C=C/c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-2-nitro-1-[(E)-prop-1-enyl]benzene?
The InChIKey is FMTDKDGTFNPQQU-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H8ClNO2/c1-2-3-7-4-5-8(10)6-9(7)11(12)13/h2-6H,1H3/b3-2+.
What are the key properties of 4-chloro-2-nitro-1-[(E)-prop-1-enyl]benzene?
4-chloro-2-nitro-1-[(E)-prop-1-enyl]benzene has a molecular weight of 197.62 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-nitro-1-[(E)-prop-1-enyl]benzene is sourced from PubChem (CID 57056957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).