(2S)-2-(2-nitroanilino)butan-1-ol

C10H14N2O3 — CID 51680957

IUPAC(2S)-2-(2-nitroanilino)butan-1-ol
SMILESCC[C@@H](CO)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O3/c1-2-8(7-13)11-9-5-3-4-6-10(9)12(14)15/h3-6,8,11,13H,2,7H2,1H3/t8-/m0/s1
InChIKeyCOXMFGLSDDIFSC-QMMMGPOBSA-N
MW210.23 g/mol
LogP1.78
Rot. Bonds5

About (2S)-2-(2-nitroanilino)butan-1-ol

(2S)-2-(2-nitroanilino)butan-1-ol (PubChem CID 51680957) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is (2S)-2-(2-nitroanilino)butan-1-ol.

Molecular Properties

Compound Name(2S)-2-(2-nitroanilino)butan-1-ol
PubChem CID51680957
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name(2S)-2-(2-nitroanilino)butan-1-ol
SMILESCC[C@@H](CO)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O3/c1-2-8(7-13)11-9-5-3-4-6-10(9)12(14)15/h3-6,8,11,13H,2,7H2,1H3/t8-/m0/s1
InChIKeyCOXMFGLSDDIFSC-QMMMGPOBSA-N
XLogP1.78
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-(4-methylphenyl)-2-(2-nitroanilino)propan-1-ol
CID 156674405
2-[(3-nitro-4-pyridinyl)amino]butan-1-ol
CID 43500161
4-[[(2R)-1-hydroxybutan-2-yl]amino]-3-nitrobenzonitrile
CID 39771878
1-[4-(1-hydroxybutan-2-ylamino)-3-nitrophenyl]ethanone
CID 47100912
3-(1-hydroxybutan-2-ylamino)-4-nitrobenzonitrile
CID 104713455
2-[(2-nitro-3-pyridinyl)amino]butan-1-ol
CID 115585333
2-[(8-nitroquinolin-4-yl)amino]butan-1-ol
CID 83061011
N-ethyl-4-(1-hydroxybutan-2-ylamino)-3-nitrobenzamide
CID 82989906
2-(2-nitroanilino)-2-phenylethanol
CID 24950496
2-chloro-4-(1-hydroxybutan-2-ylamino)-5-nitrophenol
CID 70468418
4-(1-hydroxybutan-2-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 42909678
azane;2-nitro-N-propan-2-ylaniline
CID 174872000

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-nitroanilino)butan-1-ol?
The IUPAC name of (2S)-2-(2-nitroanilino)butan-1-ol (CID 51680957) is (2S)-2-(2-nitroanilino)butan-1-ol.
What is the SMILES notation for (2S)-2-(2-nitroanilino)butan-1-ol?
The canonical SMILES for (2S)-2-(2-nitroanilino)butan-1-ol is CC[C@@H](CO)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-(2-nitroanilino)butan-1-ol?
The InChIKey is COXMFGLSDDIFSC-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-2-8(7-13)11-9-5-3-4-6-10(9)12(14)15/h3-6,8,11,13H,2,7H2,1H3/t8-/m0/s1.
What are the key properties of (2S)-2-(2-nitroanilino)butan-1-ol?
(2S)-2-(2-nitroanilino)butan-1-ol has a molecular weight of 210.23 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-nitroanilino)butan-1-ol is sourced from PubChem (CID 51680957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).