4-(3-chlorobutan-2-yl)-2-ethoxy-1-nitrobenzene

C12H16ClNO3 — CID 63676715

IUPAC4-(3-chlorobutan-2-yl)-2-ethoxy-1-nitrobenzene
SMILESCCOc1cc(C(C)C(C)Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16ClNO3/c1-4-17-12-7-10(8(2)9(3)13)5-6-11(12)14(15)16/h5-9H,4H2,1-3H3
InChIKeySLHWRKVDYCROSQ-UHFFFAOYSA-N
MW257.72 g/mol
LogP3.72
Rot. Bonds5

About 4-(3-chlorobutan-2-yl)-2-ethoxy-1-nitrobenzene

4-(3-chlorobutan-2-yl)-2-ethoxy-1-nitrobenzene (PubChem CID 63676715) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 4-(3-chlorobutan-2-yl)-2-ethoxy-1-nitrobenzene.

Molecular Properties

Compound Name4-(3-chlorobutan-2-yl)-2-ethoxy-1-nitrobenzene
PubChem CID63676715
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name4-(3-chlorobutan-2-yl)-2-ethoxy-1-nitrobenzene
SMILESCCOc1cc(C(C)C(C)Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16ClNO3/c1-4-17-12-7-10(8(2)9(3)13)5-6-11(12)14(15)16/h5-9H,4H2,1-3H3
InChIKeySLHWRKVDYCROSQ-UHFFFAOYSA-N
XLogP3.72
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-ethoxy-4-nitrophenyl)pentan-3-amine
CID 63678381
2-(3-ethoxy-4-nitrophenyl)-N-ethylpentan-3-amine
CID 63675914
4-(2-chloropentan-3-yl)-1-nitro-2-propan-2-yloxybenzene
CID 83012552
3-(3-ethoxy-4-nitrophenyl)-N-ethyl-4-methylpentan-2-amine
CID 63675527
2-(4-nitro-3-propoxyphenyl)pentan-3-ol
CID 55233757
4-(2-chloropentyl)-2-ethoxy-1-nitrobenzene
CID 63678184
5-(3-chloropentan-2-yl)-2-nitrobenzonitrile
CID 115500800
(3-ethoxy-4-nitrophenyl)hydrazine
CID 63670732
3-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
CID 102913757
3-ethoxy-N-(3-methylbutyl)-4-nitroaniline
CID 63671590
5-(3-aminopentan-2-yl)-2-nitrobenzonitrile
CID 115500757
N'-butan-2-yl-N-(3-ethoxy-4-nitrophenyl)-N'-methylethane-1,2-diamine
CID 103894496

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorobutan-2-yl)-2-ethoxy-1-nitrobenzene?
The IUPAC name of 4-(3-chlorobutan-2-yl)-2-ethoxy-1-nitrobenzene (CID 63676715) is 4-(3-chlorobutan-2-yl)-2-ethoxy-1-nitrobenzene.
What is the SMILES notation for 4-(3-chlorobutan-2-yl)-2-ethoxy-1-nitrobenzene?
The canonical SMILES for 4-(3-chlorobutan-2-yl)-2-ethoxy-1-nitrobenzene is CCOc1cc(C(C)C(C)Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(3-chlorobutan-2-yl)-2-ethoxy-1-nitrobenzene?
The InChIKey is SLHWRKVDYCROSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-4-17-12-7-10(8(2)9(3)13)5-6-11(12)14(15)16/h5-9H,4H2,1-3H3.
What are the key properties of 4-(3-chlorobutan-2-yl)-2-ethoxy-1-nitrobenzene?
4-(3-chlorobutan-2-yl)-2-ethoxy-1-nitrobenzene has a molecular weight of 257.72 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorobutan-2-yl)-2-ethoxy-1-nitrobenzene is sourced from PubChem (CID 63676715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).