1-(butan-2-yloxymethyl)-3-chloro-2-nitrobenzene

C11H14ClNO3 — CID 91725539

IUPAC1-(butan-2-yloxymethyl)-3-chloro-2-nitrobenzene
SMILESCCC(C)OCc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H14ClNO3/c1-3-8(2)16-7-9-5-4-6-10(12)11(9)13(14)15/h4-6,8H,3,7H2,1-2H3
InChIKeyITRBEMGEXNPXKH-UHFFFAOYSA-N
MW243.69 g/mol
LogP3.56
Rot. Bonds5

About 1-(butan-2-yloxymethyl)-3-chloro-2-nitrobenzene

1-(butan-2-yloxymethyl)-3-chloro-2-nitrobenzene (PubChem CID 91725539) has the molecular formula C11H14ClNO3 and a molecular weight of 243.69 g/mol. Its IUPAC name is 1-(butan-2-yloxymethyl)-3-chloro-2-nitrobenzene.

Molecular Properties

Compound Name1-(butan-2-yloxymethyl)-3-chloro-2-nitrobenzene
PubChem CID91725539
Molecular FormulaC11H14ClNO3
Molecular Weight243.69 g/mol
Exact Mass243.07
IUPAC Name1-(butan-2-yloxymethyl)-3-chloro-2-nitrobenzene
SMILESCCC(C)OCc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H14ClNO3/c1-3-8(2)16-7-9-5-4-6-10(12)11(9)13(14)15/h4-6,8H,3,7H2,1-2H3
InChIKeyITRBEMGEXNPXKH-UHFFFAOYSA-N
XLogP3.56
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 ≤ 53.56
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-chloro-3-(2-methylpropoxy)-2-nitrobenzene
CID 104835274
(3-chloro-2-nitrophenyl)methanamine;hydrochloride
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CID 151932665
1-chloro-3-(methylsulfonylmethyl)-2-nitrobenzene
CID 142190638
1-chloro-3-(3-chloropropyl)-2-nitrobenzene
CID 118807922
3-chloro-2-nitro-N-pentan-3-ylaniline
CID 104835652
(3-chloro-2-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate
CID 91741061
3-butan-2-yloxy-2-nitrobenzoic acid
CID 115541024
5-O-[(3-chloro-2-nitrophenyl)methyl] 1-O-tridecyl pentanedioate
CID 91708486
5-O-[(3-chloro-2-nitrophenyl)methyl] 1-O-dodecyl pentanedioate
CID 91708485
3-chloro-N-(3-methylpentan-2-yl)-2-nitrobenzamide
CID 79832443
1-[(2-bromophenyl)methoxy]-3-chloro-2-nitrobenzene
CID 104835460

Frequently Asked Questions

What is the IUPAC name of 1-(butan-2-yloxymethyl)-3-chloro-2-nitrobenzene?
The IUPAC name of 1-(butan-2-yloxymethyl)-3-chloro-2-nitrobenzene (CID 91725539) is 1-(butan-2-yloxymethyl)-3-chloro-2-nitrobenzene.
What is the SMILES notation for 1-(butan-2-yloxymethyl)-3-chloro-2-nitrobenzene?
The canonical SMILES for 1-(butan-2-yloxymethyl)-3-chloro-2-nitrobenzene is CCC(C)OCc1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 1-(butan-2-yloxymethyl)-3-chloro-2-nitrobenzene?
The InChIKey is ITRBEMGEXNPXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3/c1-3-8(2)16-7-9-5-4-6-10(12)11(9)13(14)15/h4-6,8H,3,7H2,1-2H3.
What are the key properties of 1-(butan-2-yloxymethyl)-3-chloro-2-nitrobenzene?
1-(butan-2-yloxymethyl)-3-chloro-2-nitrobenzene has a molecular weight of 243.69 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butan-2-yloxymethyl)-3-chloro-2-nitrobenzene is sourced from PubChem (CID 91725539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).