(4-chloro-3-formylphenyl)methyl nitrate

C8H6ClNO4 — CID 173163877

IUPAC(4-chloro-3-formylphenyl)methyl nitrate
SMILESO=Cc1cc(CO[N+](=O)[O-])ccc1Cl
InChIInChI=1S/C8H6ClNO4/c9-8-2-1-6(3-7(8)4-11)5-14-10(12)13/h1-4H,5H2
InChIKeyDRWLSFOBOKUNNS-UHFFFAOYSA-N
MW215.59 g/mol
LogP1.86
Rot. Bonds4

About (4-chloro-3-formylphenyl)methyl nitrate

(4-chloro-3-formylphenyl)methyl nitrate (PubChem CID 173163877) has the molecular formula C8H6ClNO4 and a molecular weight of 215.59 g/mol. Its IUPAC name is (4-chloro-3-formylphenyl)methyl nitrate.

Molecular Properties

Compound Name(4-chloro-3-formylphenyl)methyl nitrate
PubChem CID173163877
Molecular FormulaC8H6ClNO4
Molecular Weight215.59 g/mol
Exact Mass215.00
IUPAC Name(4-chloro-3-formylphenyl)methyl nitrate
SMILESO=Cc1cc(CO[N+](=O)[O-])ccc1Cl
InChIInChI=1S/C8H6ClNO4/c9-8-2-1-6(3-7(8)4-11)5-14-10(12)13/h1-4H,5H2
InChIKeyDRWLSFOBOKUNNS-UHFFFAOYSA-N
XLogP1.86
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.59
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-(nitrooxymethyl)phenyl] formate
CID 143078636
3-(4-chloro-3-formylphenyl)propanamide
CID 90949982
2-chloro-5-methylsulfonylbenzaldehyde
CID 117275466
2-[(3-chloro-4-fluorophenyl)methoxy]-5-nitrobenzaldehyde
CID 102974826
(4-propan-2-ylphenyl)methyl nitrate
CID 14545608
(3,4-dimethoxyphenyl)methyl nitrate;methoxymethane
CID 174862254
1-chloro-4-(methylperoxymethyl)-2-nitrobenzene
CID 89234318
(4-aminooxyphenyl)methyl nitrate
CID 144534541
1-chloro-2-nitro-4-(phenylmethoxymethyl)benzene
CID 43350358
5-chloro-2-[(3-nitrophenyl)methoxy]benzaldehyde
CID 43244315
(4-acetylphenyl)methyl nitrate
CID 58158806
N,N-dimethylformamide;[[5-[ethyl(methyl)carbamoyl]-2,4-diformylbenzoyl]-methylamino]methyl nitrate
CID 163300334

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-formylphenyl)methyl nitrate?
The IUPAC name of (4-chloro-3-formylphenyl)methyl nitrate (CID 173163877) is (4-chloro-3-formylphenyl)methyl nitrate.
What is the SMILES notation for (4-chloro-3-formylphenyl)methyl nitrate?
The canonical SMILES for (4-chloro-3-formylphenyl)methyl nitrate is O=Cc1cc(CO[N+](=O)[O-])ccc1Cl.
What is the InChIKey of (4-chloro-3-formylphenyl)methyl nitrate?
The InChIKey is DRWLSFOBOKUNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO4/c9-8-2-1-6(3-7(8)4-11)5-14-10(12)13/h1-4H,5H2.
What are the key properties of (4-chloro-3-formylphenyl)methyl nitrate?
(4-chloro-3-formylphenyl)methyl nitrate has a molecular weight of 215.59 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-formylphenyl)methyl nitrate is sourced from PubChem (CID 173163877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).