4-chloro-2-methyl-1,3-dinitro-5-propan-2-ylbenzene

C10H11ClN2O4 — CID 131861051

IUPAC4-chloro-2-methyl-1,3-dinitro-5-propan-2-ylbenzene
SMILESCc1c([N+](=O)[O-])cc(C(C)C)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C10H11ClN2O4/c1-5(2)7-4-8(12(14)15)6(3)10(9(7)11)13(16)17/h4-5H,1-3H3
InChIKeyCRYBVQJSAXCHNH-UHFFFAOYSA-N
MW258.66 g/mol
LogP3.59
Rot. Bonds3

About 4-chloro-2-methyl-1,3-dinitro-5-propan-2-ylbenzene

4-chloro-2-methyl-1,3-dinitro-5-propan-2-ylbenzene (PubChem CID 131861051) has the molecular formula C10H11ClN2O4 and a molecular weight of 258.66 g/mol. Its IUPAC name is 4-chloro-2-methyl-1,3-dinitro-5-propan-2-ylbenzene.

Molecular Properties

Compound Name4-chloro-2-methyl-1,3-dinitro-5-propan-2-ylbenzene
PubChem CID131861051
Molecular FormulaC10H11ClN2O4
Molecular Weight258.66 g/mol
Exact Mass258.04
IUPAC Name4-chloro-2-methyl-1,3-dinitro-5-propan-2-ylbenzene
SMILESCc1c([N+](=O)[O-])cc(C(C)C)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C10H11ClN2O4/c1-5(2)7-4-8(12(14)15)6(3)10(9(7)11)13(16)17/h4-5H,1-3H3
InChIKeyCRYBVQJSAXCHNH-UHFFFAOYSA-N
XLogP3.59
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 53.59
H-Bond Donors ≤ 50
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'}

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Related Compounds

4-bromo-2-methyl-1,3-dinitro-5-propan-2-ylbenzene
CID 131860998
1,2,5-trichloro-4-methyl-3-nitrobenzene
CID 71376791
2,4-dimethyl-1,3-dinitro-5-pentan-2-ylbenzene
CID 117059498
1-butan-2-yl-2-chloro-4-methyl-3-nitro-5-(trifluoromethyl)benzene
CID 143880366
1,2-dinitro-3-propan-2-ylbenzene
CID 14670542
2,4-dichloro-3-methyl-1,5-dinitrobenzene
CID 619578
4-[(6-chloro-3-methyl-2,4-dinitrophenyl)diazenyl]-5-methyl-2-propan-2-ylphenol
CID 165365293
1,2-dimethyl-4-nitro-5-propan-2-ylbenzene
CID 20588165
3-methyl-6-nitro-2,4-di(propan-2-yl)phenol
CID 23403382
4-chloro-2-methyl-3,5-dinitrobenzonitrile
CID 20563860
5-methyl-4-nitro-2-propan-2-ylphenol
CID 713200
4-nitro-2,5-di(propan-2-yl)aniline
CID 21491970

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-1,3-dinitro-5-propan-2-ylbenzene?
The IUPAC name of 4-chloro-2-methyl-1,3-dinitro-5-propan-2-ylbenzene (CID 131861051) is 4-chloro-2-methyl-1,3-dinitro-5-propan-2-ylbenzene.
What is the SMILES notation for 4-chloro-2-methyl-1,3-dinitro-5-propan-2-ylbenzene?
The canonical SMILES for 4-chloro-2-methyl-1,3-dinitro-5-propan-2-ylbenzene is Cc1c([N+](=O)[O-])cc(C(C)C)c(Cl)c1[N+](=O)[O-].
What is the InChIKey of 4-chloro-2-methyl-1,3-dinitro-5-propan-2-ylbenzene?
The InChIKey is CRYBVQJSAXCHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O4/c1-5(2)7-4-8(12(14)15)6(3)10(9(7)11)13(16)17/h4-5H,1-3H3.
What are the key properties of 4-chloro-2-methyl-1,3-dinitro-5-propan-2-ylbenzene?
4-chloro-2-methyl-1,3-dinitro-5-propan-2-ylbenzene has a molecular weight of 258.66 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-1,3-dinitro-5-propan-2-ylbenzene is sourced from PubChem (CID 131861051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).