[1-chloro-1-(2-nitrophenyl)ethyl] formate

C9H8ClNO4 — CID 54069699

IUPAC[1-chloro-1-(2-nitrophenyl)ethyl] formate
SMILESCC(Cl)(OC=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H8ClNO4/c1-9(10,15-6-12)7-4-2-3-5-8(7)11(13)14/h2-6H,1H3
InChIKeyMFNOWVPJASKYPO-UHFFFAOYSA-N
MW229.62 g/mol
LogP2.18
Rot. Bonds4

About [1-chloro-1-(2-nitrophenyl)ethyl] formate

[1-chloro-1-(2-nitrophenyl)ethyl] formate (PubChem CID 54069699) has the molecular formula C9H8ClNO4 and a molecular weight of 229.62 g/mol. Its IUPAC name is [1-chloro-1-(2-nitrophenyl)ethyl] formate.

Molecular Properties

Compound Name[1-chloro-1-(2-nitrophenyl)ethyl] formate
PubChem CID54069699
Molecular FormulaC9H8ClNO4
Molecular Weight229.62 g/mol
Exact Mass229.01
IUPAC Name[1-chloro-1-(2-nitrophenyl)ethyl] formate
SMILESCC(Cl)(OC=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H8ClNO4/c1-9(10,15-6-12)7-4-2-3-5-8(7)11(13)14/h2-6H,1H3
InChIKeyMFNOWVPJASKYPO-UHFFFAOYSA-N
XLogP2.18
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.62
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

1-nitro-2-(2-nitropropan-2-yl)benzene
CID 87409221
1-[bromo(dimethoxy)methyl]-2-nitrobenzene
CID 54203856
1,1-difluoro-2-(2-nitrophenyl)propan-2-ol
CID 80605364
1-tert-butyl-2-nitrobenzene;nitrous acid
CID 175422858
methyl (2S)-2-amino-2-(2-nitrophenyl)propanoate
CID 175893615
(2S)-2-amino-2-(2-nitrophenyl)propanenitrile
CID 130719593
1-amino-2-(2-nitrophenyl)propan-2-ol
CID 56635721
tert-butyl formate;5-nitro-7-azatricyclo[4.3.0.07,9]nona-1(6),2,4-triene
CID 174723133
[dimethoxy-(2-nitrophenyl)methyl] carbonochloridate
CID 87919292
3,3-dichloro-3-(2-nitrophenyl)propanoic acid
CID 142639886
1-chloro-2-nitrobenzene;methanol
CID 157371441
(E)-1,1-bis(2-nitrophenyl)but-2-ene-1,4-diamine
CID 154942548

Frequently Asked Questions

What is the IUPAC name of [1-chloro-1-(2-nitrophenyl)ethyl] formate?
The IUPAC name of [1-chloro-1-(2-nitrophenyl)ethyl] formate (CID 54069699) is [1-chloro-1-(2-nitrophenyl)ethyl] formate.
What is the SMILES notation for [1-chloro-1-(2-nitrophenyl)ethyl] formate?
The canonical SMILES for [1-chloro-1-(2-nitrophenyl)ethyl] formate is CC(Cl)(OC=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [1-chloro-1-(2-nitrophenyl)ethyl] formate?
The InChIKey is MFNOWVPJASKYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO4/c1-9(10,15-6-12)7-4-2-3-5-8(7)11(13)14/h2-6H,1H3.
What are the key properties of [1-chloro-1-(2-nitrophenyl)ethyl] formate?
[1-chloro-1-(2-nitrophenyl)ethyl] formate has a molecular weight of 229.62 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-chloro-1-(2-nitrophenyl)ethyl] formate is sourced from PubChem (CID 54069699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).