(4-chloro-2-methyl-3,5-dinitrophenyl)methanol

C8H7ClN2O5 — CID 9118391

IUPAC(4-chloro-2-methyl-3,5-dinitrophenyl)methanol
SMILESCc1c(CO)cc([N+](=O)[O-])c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C8H7ClN2O5/c1-4-5(3-12)2-6(10(13)14)7(9)8(4)11(15)16/h2,12H,3H2,1H3
InChIKeySJNNZMBYMXBMSS-UHFFFAOYSA-N
MW246.61 g/mol
LogP1.96
Rot. Bonds3

About (4-chloro-2-methyl-3,5-dinitrophenyl)methanol

(4-chloro-2-methyl-3,5-dinitrophenyl)methanol (PubChem CID 9118391) has the molecular formula C8H7ClN2O5 and a molecular weight of 246.61 g/mol. Its IUPAC name is (4-chloro-2-methyl-3,5-dinitrophenyl)methanol.

Molecular Properties

Compound Name(4-chloro-2-methyl-3,5-dinitrophenyl)methanol
PubChem CID9118391
Molecular FormulaC8H7ClN2O5
Molecular Weight246.61 g/mol
Exact Mass246.00
IUPAC Name(4-chloro-2-methyl-3,5-dinitrophenyl)methanol
SMILESCc1c(CO)cc([N+](=O)[O-])c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C8H7ClN2O5/c1-4-5(3-12)2-6(10(13)14)7(9)8(4)11(15)16/h2,12H,3H2,1H3
InChIKeySJNNZMBYMXBMSS-UHFFFAOYSA-N
XLogP1.96
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.61
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methyl-3,5-dinitrophenyl)methanol?
The IUPAC name of (4-chloro-2-methyl-3,5-dinitrophenyl)methanol (CID 9118391) is (4-chloro-2-methyl-3,5-dinitrophenyl)methanol.
What is the SMILES notation for (4-chloro-2-methyl-3,5-dinitrophenyl)methanol?
The canonical SMILES for (4-chloro-2-methyl-3,5-dinitrophenyl)methanol is Cc1c(CO)cc([N+](=O)[O-])c(Cl)c1[N+](=O)[O-].
What is the InChIKey of (4-chloro-2-methyl-3,5-dinitrophenyl)methanol?
The InChIKey is SJNNZMBYMXBMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O5/c1-4-5(3-12)2-6(10(13)14)7(9)8(4)11(15)16/h2,12H,3H2,1H3.
What are the key properties of (4-chloro-2-methyl-3,5-dinitrophenyl)methanol?
(4-chloro-2-methyl-3,5-dinitrophenyl)methanol has a molecular weight of 246.61 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methyl-3,5-dinitrophenyl)methanol is sourced from PubChem (CID 9118391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).