4-(2-chloropentan-3-yl)-1-nitro-2-propan-2-yloxybenzene

C14H20ClNO3 — CID 83012552

IUPAC4-(2-chloropentan-3-yl)-1-nitro-2-propan-2-yloxybenzene
SMILESCCC(c1ccc([N+](=O)[O-])c(OC(C)C)c1)C(C)Cl
InChIInChI=1S/C14H20ClNO3/c1-5-12(10(4)15)11-6-7-13(16(17)18)14(8-11)19-9(2)3/h6-10,12H,5H2,1-4H3
InChIKeyUCZXHABFDPRGAG-UHFFFAOYSA-N
MW285.77 g/mol
LogP4.50
Rot. Bonds6

About 4-(2-chloropentan-3-yl)-1-nitro-2-propan-2-yloxybenzene

4-(2-chloropentan-3-yl)-1-nitro-2-propan-2-yloxybenzene (PubChem CID 83012552) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is 4-(2-chloropentan-3-yl)-1-nitro-2-propan-2-yloxybenzene.

Molecular Properties

Compound Name4-(2-chloropentan-3-yl)-1-nitro-2-propan-2-yloxybenzene
PubChem CID83012552
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Name4-(2-chloropentan-3-yl)-1-nitro-2-propan-2-yloxybenzene
SMILESCCC(c1ccc([N+](=O)[O-])c(OC(C)C)c1)C(C)Cl
InChIInChI=1S/C14H20ClNO3/c1-5-12(10(4)15)11-6-7-13(16(17)18)14(8-11)19-9(2)3/h6-10,12H,5H2,1-4H3
InChIKeyUCZXHABFDPRGAG-UHFFFAOYSA-N
XLogP4.50
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 54.50
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

N-methyl-3-(4-nitro-3-propan-2-yloxyphenyl)pentan-2-amine
CID 83013252
4-(3-chlorobutan-2-yl)-2-ethoxy-1-nitrobenzene
CID 63676715
N-butan-2-yl-4-nitro-3-propan-2-yloxyaniline
CID 83002356
4-bromo-1-nitro-2-propan-2-yloxybenzene
CID 22624321
4-(bromomethyl)-1-nitro-2-propan-2-yloxybenzene
CID 62115041
4-(2-chloro-3-methoxypropyl)-1-nitro-2-propan-2-yloxybenzene
CID 83013415
1-(2-chloropentan-3-yl)-4,5-dimethoxy-2-nitrobenzene
CID 83007945
1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-one
CID 83013412
1-chloro-1-[3-(difluoromethoxy)-4-nitrophenyl]propan-2-one
CID 166641617
4-nitro-N-pent-1-yn-3-yl-3-propan-2-yloxyaniline
CID 106546212
1-nitro-2-propan-2-yloxy-4-(trifluoromethyl)benzene
CID 125116617
4-nitro-3-propan-2-yloxybenzenesulfonamide
CID 83012857

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloropentan-3-yl)-1-nitro-2-propan-2-yloxybenzene?
The IUPAC name of 4-(2-chloropentan-3-yl)-1-nitro-2-propan-2-yloxybenzene (CID 83012552) is 4-(2-chloropentan-3-yl)-1-nitro-2-propan-2-yloxybenzene.
What is the SMILES notation for 4-(2-chloropentan-3-yl)-1-nitro-2-propan-2-yloxybenzene?
The canonical SMILES for 4-(2-chloropentan-3-yl)-1-nitro-2-propan-2-yloxybenzene is CCC(c1ccc([N+](=O)[O-])c(OC(C)C)c1)C(C)Cl.
What is the InChIKey of 4-(2-chloropentan-3-yl)-1-nitro-2-propan-2-yloxybenzene?
The InChIKey is UCZXHABFDPRGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3/c1-5-12(10(4)15)11-6-7-13(16(17)18)14(8-11)19-9(2)3/h6-10,12H,5H2,1-4H3.
What are the key properties of 4-(2-chloropentan-3-yl)-1-nitro-2-propan-2-yloxybenzene?
4-(2-chloropentan-3-yl)-1-nitro-2-propan-2-yloxybenzene has a molecular weight of 285.77 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloropentan-3-yl)-1-nitro-2-propan-2-yloxybenzene is sourced from PubChem (CID 83012552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).