4-chloro-1,2,3-trimethyl-5-nitrobenzene

C9H10ClNO2 — CID 162041077

IUPAC4-chloro-1,2,3-trimethyl-5-nitrobenzene
SMILESCc1cc([N+](=O)[O-])c(Cl)c(C)c1C
InChIInChI=1S/C9H10ClNO2/c1-5-4-8(11(12)13)9(10)7(3)6(5)2/h4H,1-3H3
InChIKeySBOKLRTXMQYJDQ-UHFFFAOYSA-N
MW199.64 g/mol
LogP3.17
Rot. Bonds1

About 4-chloro-1,2,3-trimethyl-5-nitrobenzene

4-chloro-1,2,3-trimethyl-5-nitrobenzene (PubChem CID 162041077) has the molecular formula C9H10ClNO2 and a molecular weight of 199.64 g/mol. Its IUPAC name is 4-chloro-1,2,3-trimethyl-5-nitrobenzene.

Molecular Properties

Compound Name4-chloro-1,2,3-trimethyl-5-nitrobenzene
PubChem CID162041077
Molecular FormulaC9H10ClNO2
Molecular Weight199.64 g/mol
Exact Mass199.04
IUPAC Name4-chloro-1,2,3-trimethyl-5-nitrobenzene
SMILESCc1cc([N+](=O)[O-])c(Cl)c(C)c1C
InChIInChI=1S/C9H10ClNO2/c1-5-4-8(11(12)13)9(10)7(3)6(5)2/h4H,1-3H3
InChIKeySBOKLRTXMQYJDQ-UHFFFAOYSA-N
XLogP3.17
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2,4-dichloro-3-methyl-1,5-dinitrobenzene
CID 619578
2-chloro-3,4-dimethyl-6-nitrophenol
CID 10821959
2,3,4-trichloro-1,5-dinitrobenzene
CID 22875
4-chloro-3-methyl-5-nitrophenol
CID 118799935
4-chloro-2-(methoxymethyl)-1-methyl-3,5-dinitrobenzene
CID 20563836
1,3-dichloro-4,5-dimethyl-2-nitrobenzene
CID 20726985
2,3-dichloro-4-methyl-6-nitrobenzoic acid
CID 87869855
5-[2,2-dichloro-1-(3,4-dimethyl-5-nitrophenyl)ethenyl]-1,2-dimethyl-3-nitrobenzene
CID 4231789
3-chloro-1-fluoro-2-methyl-4-nitrobenzene
CID 13251509
4-chloro-2-methyl-3,5-dinitrobenzonitrile
CID 20563860
2,4-dibromo-3-chloro-1,5-dinitrobenzene
CID 175294119
2,4-dichloro-3-fluoro-1,5-dinitrobenzene
CID 86775443

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,2,3-trimethyl-5-nitrobenzene?
The IUPAC name of 4-chloro-1,2,3-trimethyl-5-nitrobenzene (CID 162041077) is 4-chloro-1,2,3-trimethyl-5-nitrobenzene.
What is the SMILES notation for 4-chloro-1,2,3-trimethyl-5-nitrobenzene?
The canonical SMILES for 4-chloro-1,2,3-trimethyl-5-nitrobenzene is Cc1cc([N+](=O)[O-])c(Cl)c(C)c1C.
What is the InChIKey of 4-chloro-1,2,3-trimethyl-5-nitrobenzene?
The InChIKey is SBOKLRTXMQYJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2/c1-5-4-8(11(12)13)9(10)7(3)6(5)2/h4H,1-3H3.
What are the key properties of 4-chloro-1,2,3-trimethyl-5-nitrobenzene?
4-chloro-1,2,3-trimethyl-5-nitrobenzene has a molecular weight of 199.64 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,2,3-trimethyl-5-nitrobenzene is sourced from PubChem (CID 162041077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).