4-chloro-1-(2-methylpropoxymethyl)-2-nitrobenzene

C11H14ClNO3 — CID 91693582

IUPAC4-chloro-1-(2-methylpropoxymethyl)-2-nitrobenzene
SMILESCC(C)COCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14ClNO3/c1-8(2)6-16-7-9-3-4-10(12)5-11(9)13(14)15/h3-5,8H,6-7H2,1-2H3
InChIKeyRNUCJHYWBIXFDM-UHFFFAOYSA-N
MW243.69 g/mol
LogP3.42
Rot. Bonds5

About 4-chloro-1-(2-methylpropoxymethyl)-2-nitrobenzene

4-chloro-1-(2-methylpropoxymethyl)-2-nitrobenzene (PubChem CID 91693582) has the molecular formula C11H14ClNO3 and a molecular weight of 243.69 g/mol. Its IUPAC name is 4-chloro-1-(2-methylpropoxymethyl)-2-nitrobenzene.

Molecular Properties

Compound Name4-chloro-1-(2-methylpropoxymethyl)-2-nitrobenzene
PubChem CID91693582
Molecular FormulaC11H14ClNO3
Molecular Weight243.69 g/mol
Exact Mass243.07
IUPAC Name4-chloro-1-(2-methylpropoxymethyl)-2-nitrobenzene
SMILESCC(C)COCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14ClNO3/c1-8(2)6-16-7-9-3-4-10(12)5-11(9)13(14)15/h3-5,8H,6-7H2,1-2H3
InChIKeyRNUCJHYWBIXFDM-UHFFFAOYSA-N
XLogP3.42
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-O-[(4-chloro-2-nitrophenyl)methyl] 4-O-(2-methylpropyl) butanedioate
CID 91702744
1-(butoxymethyl)-4-chloro-2-nitrobenzene
CID 91725296
3-[(4-chloro-2-nitrophenyl)methoxy]propan-1-amine
CID 62344232
4-chloro-2-methyl-1-(2-methylpropoxymethyl)benzene
CID 91716374
1-[(4-chloro-2-nitrophenyl)methoxy]-2-methylbutan-2-amine
CID 64574031
4-chloro-2-[2-(2-methylpropoxy)ethoxy]-1-nitrobenzene
CID 106459961
N-[(4-chloro-2-nitrophenyl)methyl]-1-ethoxypropan-2-amine
CID 62102420
N-[2-(4-chloro-2-nitrophenyl)ethyl]-2-methylpropan-1-amine
CID 62549710
4-(4-chloro-2-nitrophenyl)-3-methylbutan-2-amine
CID 62101611
bis[(4-chloro-2-nitrophenyl)methyl] butanedioate
CID 91725719
3-[(4-chloro-2-nitrophenyl)methoxy]azetidine
CID 63106816
propan-2-yl 4-(4-chloro-2-nitrophenyl)-2-oxobutanoate
CID 18370599

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2-methylpropoxymethyl)-2-nitrobenzene?
The IUPAC name of 4-chloro-1-(2-methylpropoxymethyl)-2-nitrobenzene (CID 91693582) is 4-chloro-1-(2-methylpropoxymethyl)-2-nitrobenzene.
What is the SMILES notation for 4-chloro-1-(2-methylpropoxymethyl)-2-nitrobenzene?
The canonical SMILES for 4-chloro-1-(2-methylpropoxymethyl)-2-nitrobenzene is CC(C)COCc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-1-(2-methylpropoxymethyl)-2-nitrobenzene?
The InChIKey is RNUCJHYWBIXFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3/c1-8(2)6-16-7-9-3-4-10(12)5-11(9)13(14)15/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 4-chloro-1-(2-methylpropoxymethyl)-2-nitrobenzene?
4-chloro-1-(2-methylpropoxymethyl)-2-nitrobenzene has a molecular weight of 243.69 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2-methylpropoxymethyl)-2-nitrobenzene is sourced from PubChem (CID 91693582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).