[3-(1-chloroethyl)-2-nitrophenyl] hydrogen carbonate

C9H8ClNO5 — CID 69337472

IUPAC[3-(1-chloroethyl)-2-nitrophenyl] hydrogen carbonate
SMILESCC(Cl)c1cccc(OC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C9H8ClNO5/c1-5(10)6-3-2-4-7(16-9(12)13)8(6)11(14)15/h2-5H,1H3,(H,12,13)
InChIKeyYTFKFKGPYBHLEC-UHFFFAOYSA-N
MW245.62 g/mol
LogP2.95
Rot. Bonds3

About [3-(1-chloroethyl)-2-nitrophenyl] hydrogen carbonate

[3-(1-chloroethyl)-2-nitrophenyl] hydrogen carbonate (PubChem CID 69337472) has the molecular formula C9H8ClNO5 and a molecular weight of 245.62 g/mol. Its IUPAC name is [3-(1-chloroethyl)-2-nitrophenyl] hydrogen carbonate.

Molecular Properties

Compound Name[3-(1-chloroethyl)-2-nitrophenyl] hydrogen carbonate
PubChem CID69337472
Molecular FormulaC9H8ClNO5
Molecular Weight245.62 g/mol
Exact Mass245.01
IUPAC Name[3-(1-chloroethyl)-2-nitrophenyl] hydrogen carbonate
SMILESCC(Cl)c1cccc(OC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C9H8ClNO5/c1-5(10)6-3-2-4-7(16-9(12)13)8(6)11(14)15/h2-5H,1H3,(H,12,13)
InChIKeyYTFKFKGPYBHLEC-UHFFFAOYSA-N
XLogP2.95
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.62
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-nitro-3-propoxyphenyl)propanoic acid
CID 104571153
2-(3-ethoxy-2-nitrophenyl)-4-methylpentanoic acid
CID 104571808
1-O-(3-chloro-2-nitrophenyl) 3-O-methyl 2-methylpropanedioate
CID 18413220
2-(3-methoxy-2-nitrophenyl)propanal
CID 134639975
(4-carboxyoxy-2-methyl-3-nitrophenyl) acetate
CID 91272680
4-methyl-2-(2-nitro-3-propoxyphenyl)pentanoic acid
CID 104571830
2-[3-(difluoromethoxy)-2-nitrophenyl]propanal
CID 134639737
3-butan-2-yloxy-2-nitrobenzoic acid
CID 115541024
1-(dichloromethyl)-3-methyl-2-nitrobenzene
CID 174988309
(3R)-3-(3-methyl-2-nitrophenoxy)butanoic acid
CID 103547932
2-methyl-3-(3-methyl-2-nitrophenoxy)propanoic acid
CID 43538095
3-ethoxy-2-nitrobenzoyl chloride
CID 139644234

Frequently Asked Questions

What is the IUPAC name of [3-(1-chloroethyl)-2-nitrophenyl] hydrogen carbonate?
The IUPAC name of [3-(1-chloroethyl)-2-nitrophenyl] hydrogen carbonate (CID 69337472) is [3-(1-chloroethyl)-2-nitrophenyl] hydrogen carbonate.
What is the SMILES notation for [3-(1-chloroethyl)-2-nitrophenyl] hydrogen carbonate?
The canonical SMILES for [3-(1-chloroethyl)-2-nitrophenyl] hydrogen carbonate is CC(Cl)c1cccc(OC(=O)O)c1[N+](=O)[O-].
What is the InChIKey of [3-(1-chloroethyl)-2-nitrophenyl] hydrogen carbonate?
The InChIKey is YTFKFKGPYBHLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO5/c1-5(10)6-3-2-4-7(16-9(12)13)8(6)11(14)15/h2-5H,1H3,(H,12,13).
What are the key properties of [3-(1-chloroethyl)-2-nitrophenyl] hydrogen carbonate?
[3-(1-chloroethyl)-2-nitrophenyl] hydrogen carbonate has a molecular weight of 245.62 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-chloroethyl)-2-nitrophenyl] hydrogen carbonate is sourced from PubChem (CID 69337472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).