(2,4-dichloro-6-nitrophenyl)methyl hydrogen carbonate

C8H5Cl2NO5 — CID 54049022

IUPAC(2,4-dichloro-6-nitrophenyl)methyl hydrogen carbonate
SMILESO=C(O)OCc1c(Cl)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5Cl2NO5/c9-4-1-6(10)5(3-16-8(12)13)7(2-4)11(14)15/h1-2H,3H2,(H,12,13)
InChIKeyLROOZWKRNYNTQX-UHFFFAOYSA-N
MW266.04 g/mol
LogP3.10
Rot. Bonds3

About (2,4-dichloro-6-nitrophenyl)methyl hydrogen carbonate

(2,4-dichloro-6-nitrophenyl)methyl hydrogen carbonate (PubChem CID 54049022) has the molecular formula C8H5Cl2NO5 and a molecular weight of 266.04 g/mol. Its IUPAC name is (2,4-dichloro-6-nitrophenyl)methyl hydrogen carbonate.

Molecular Properties

Compound Name(2,4-dichloro-6-nitrophenyl)methyl hydrogen carbonate
PubChem CID54049022
Molecular FormulaC8H5Cl2NO5
Molecular Weight266.04 g/mol
Exact Mass264.95
IUPAC Name(2,4-dichloro-6-nitrophenyl)methyl hydrogen carbonate
SMILESO=C(O)OCc1c(Cl)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5Cl2NO5/c9-4-1-6(10)5(3-16-8(12)13)7(2-4)11(14)15/h1-2H,3H2,(H,12,13)
InChIKeyLROOZWKRNYNTQX-UHFFFAOYSA-N
XLogP3.10
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.04
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2,4-dichloro-6-nitrophenyl)methyl hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-chloro-3-(2,4-dichloro-6-nitrophenyl)propanoate
CID 83193867
ethyl 2,4-dichloro-6-nitrobenzoate
CID 121228434
2-(4-chloro-2-cyano-6-nitrophenyl)acetic acid
CID 118828134
2-(2-chloro-4-methoxy-6-nitrophenyl)acetic acid
CID 171002728
2-(4-chloro-2,6-dinitrophenyl)acetaldehyde
CID 24729323
ethyl 2-amino-5-chloro-3-nitrobenzoate
CID 151233060
ethyl 2-amino-4-chloro-6-nitrobenzoate
CID 171022221
(2-chloro-4-fluoro-6-nitrophenyl)methanamine
CID 171016253
2-amino-3-(4-hydroxy-2,6-dinitrophenyl)propanoic acid
CID 175337913
ethane;methyl 3-(4-chloro-2-methyl-6-nitrophenyl)-2-oxopropanoate
CID 142017740
bis[(4-chloro-2-nitrophenyl)methyl] butanedioate
CID 91725719
4-chloro-2,6-dinitrophenolate
CID 36690453

Frequently Asked Questions

What is the IUPAC name of (2,4-dichloro-6-nitrophenyl)methyl hydrogen carbonate?
The IUPAC name of (2,4-dichloro-6-nitrophenyl)methyl hydrogen carbonate (CID 54049022) is (2,4-dichloro-6-nitrophenyl)methyl hydrogen carbonate.
What is the SMILES notation for (2,4-dichloro-6-nitrophenyl)methyl hydrogen carbonate?
The canonical SMILES for (2,4-dichloro-6-nitrophenyl)methyl hydrogen carbonate is O=C(O)OCc1c(Cl)cc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of (2,4-dichloro-6-nitrophenyl)methyl hydrogen carbonate?
The InChIKey is LROOZWKRNYNTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2NO5/c9-4-1-6(10)5(3-16-8(12)13)7(2-4)11(14)15/h1-2H,3H2,(H,12,13).
What are the key properties of (2,4-dichloro-6-nitrophenyl)methyl hydrogen carbonate?
(2,4-dichloro-6-nitrophenyl)methyl hydrogen carbonate has a molecular weight of 266.04 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichloro-6-nitrophenyl)methyl hydrogen carbonate is sourced from PubChem (CID 54049022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).