1-chloro-3-[(2R,3S)-3-nitrobutan-2-yl]benzene

C10H12ClNO2 — CID 101125735

IUPAC1-chloro-3-[(2R,3S)-3-nitrobutan-2-yl]benzene
SMILESC[C@H](c1cccc(Cl)c1)[C@H](C)[N+](=O)[O-]
InChIInChI=1S/C10H12ClNO2/c1-7(8(2)12(13)14)9-4-3-5-10(11)6-9/h3-8H,1-2H3/t7-,8-/m0/s1
InChIKeyQTIDGFZGVGVOQC-YUMQZZPRSA-N
MW213.66 g/mol
LogP3.11
Rot. Bonds3

About 1-chloro-3-[(2R,3S)-3-nitrobutan-2-yl]benzene

1-chloro-3-[(2R,3S)-3-nitrobutan-2-yl]benzene (PubChem CID 101125735) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is 1-chloro-3-[(2R,3S)-3-nitrobutan-2-yl]benzene.

Molecular Properties

Compound Name1-chloro-3-[(2R,3S)-3-nitrobutan-2-yl]benzene
PubChem CID101125735
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Name1-chloro-3-[(2R,3S)-3-nitrobutan-2-yl]benzene
SMILESC[C@H](c1cccc(Cl)c1)[C@H](C)[N+](=O)[O-]
InChIInChI=1S/C10H12ClNO2/c1-7(8(2)12(13)14)9-4-3-5-10(11)6-9/h3-8H,1-2H3/t7-,8-/m0/s1
InChIKeyQTIDGFZGVGVOQC-YUMQZZPRSA-N
XLogP3.11
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 53.11
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

(2R,3S)-3-(3-chlorophenyl)-2-methylbutan-1-ol
CID 165131162
3-(3-chlorophenyl)butan-2-ol
CID 66437186
(1R)-1-(3-chlorophenyl)-2-methylpropan-1-ol
CID 93312224
3-(3-chlorophenyl)butanoic acid
CID 71683749
(1R)-1-(3-chlorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 28649765
4-(3-chlorophenyl)-5-methylhexan-3-one
CID 83924568
1-[(1R)-1-(3-chlorophenyl)-2-nitroethyl]-3,5-dimethylpyrazole
CID 698172
(1R)-N-[(5-chloro-2-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 81371261
[1-(3-chlorophenyl)-2-nitroethoxy]-triethylsilane
CID 22021350
(1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 81370984
1-chloro-3-(3-methylhex-4-yn-2-yl)benzene
CID 83924597
3-chloro-N-[1-(3-chlorophenyl)ethyl]-2-nitroaniline
CID 104835777

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[(2R,3S)-3-nitrobutan-2-yl]benzene?
The IUPAC name of 1-chloro-3-[(2R,3S)-3-nitrobutan-2-yl]benzene (CID 101125735) is 1-chloro-3-[(2R,3S)-3-nitrobutan-2-yl]benzene.
What is the SMILES notation for 1-chloro-3-[(2R,3S)-3-nitrobutan-2-yl]benzene?
The canonical SMILES for 1-chloro-3-[(2R,3S)-3-nitrobutan-2-yl]benzene is C[C@H](c1cccc(Cl)c1)[C@H](C)[N+](=O)[O-].
What is the InChIKey of 1-chloro-3-[(2R,3S)-3-nitrobutan-2-yl]benzene?
The InChIKey is QTIDGFZGVGVOQC-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H12ClNO2/c1-7(8(2)12(13)14)9-4-3-5-10(11)6-9/h3-8H,1-2H3/t7-,8-/m0/s1.
What are the key properties of 1-chloro-3-[(2R,3S)-3-nitrobutan-2-yl]benzene?
1-chloro-3-[(2R,3S)-3-nitrobutan-2-yl]benzene has a molecular weight of 213.66 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[(2R,3S)-3-nitrobutan-2-yl]benzene is sourced from PubChem (CID 101125735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).