2-chloro-4-(1-hydroxybutan-2-ylamino)-5-nitrophenol

C10H13ClN2O4 — CID 70468418

IUPAC2-chloro-4-(1-hydroxybutan-2-ylamino)-5-nitrophenol
SMILESCCC(CO)Nc1cc(Cl)c(O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN2O4/c1-2-6(5-14)12-8-3-7(11)10(15)4-9(8)13(16)17/h3-4,6,12,14-15H,2,5H2,1H3
InChIKeyMDHVDQHRAUSWAE-UHFFFAOYSA-N
MW260.68 g/mol
LogP2.14
Rot. Bonds5

About 2-chloro-4-(1-hydroxybutan-2-ylamino)-5-nitrophenol

2-chloro-4-(1-hydroxybutan-2-ylamino)-5-nitrophenol (PubChem CID 70468418) has the molecular formula C10H13ClN2O4 and a molecular weight of 260.68 g/mol. Its IUPAC name is 2-chloro-4-(1-hydroxybutan-2-ylamino)-5-nitrophenol.

Molecular Properties

Compound Name2-chloro-4-(1-hydroxybutan-2-ylamino)-5-nitrophenol
PubChem CID70468418
Molecular FormulaC10H13ClN2O4
Molecular Weight260.68 g/mol
Exact Mass260.06
IUPAC Name2-chloro-4-(1-hydroxybutan-2-ylamino)-5-nitrophenol
SMILESCCC(CO)Nc1cc(Cl)c(O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN2O4/c1-2-6(5-14)12-8-3-7(11)10(15)4-9(8)13(16)17/h3-4,6,12,14-15H,2,5H2,1H3
InChIKeyMDHVDQHRAUSWAE-UHFFFAOYSA-N
XLogP2.14
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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

1-[4-(1-hydroxybutan-2-ylamino)-3-nitrophenyl]ethanone
CID 47100912
(2S)-2-(2-nitroanilino)butan-1-ol
CID 51680957
3-(1-hydroxybutan-2-ylamino)-4-nitrobenzonitrile
CID 104713455
3-(5-chloro-4-fluoro-2-nitroanilino)pentanoic acid
CID 114089191
4-[[(2R)-1-hydroxybutan-2-yl]amino]-3-nitrobenzonitrile
CID 39771878
N-ethyl-4-(1-hydroxybutan-2-ylamino)-3-nitrobenzamide
CID 82989906
2-[(3-nitro-4-pyridinyl)amino]butan-1-ol
CID 43500161
4-(1-hydroxybutan-2-ylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 42909678
2-(5-chloro-2-nitroanilino)-3-methoxypropan-1-ol
CID 114155543
3-chloro-N-(1-hydroxybutan-2-yl)-4-nitrobenzamide
CID 82781095
4-chloro-N-[(2R)-1-hydroxybutan-2-yl]-3-nitrobenzenesulfonamide
CID 113498887
2-[(5-methyl-4-nitro-2-pyridinyl)amino]butan-1-ol
CID 83269513

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1-hydroxybutan-2-ylamino)-5-nitrophenol?
The IUPAC name of 2-chloro-4-(1-hydroxybutan-2-ylamino)-5-nitrophenol (CID 70468418) is 2-chloro-4-(1-hydroxybutan-2-ylamino)-5-nitrophenol.
What is the SMILES notation for 2-chloro-4-(1-hydroxybutan-2-ylamino)-5-nitrophenol?
The canonical SMILES for 2-chloro-4-(1-hydroxybutan-2-ylamino)-5-nitrophenol is CCC(CO)Nc1cc(Cl)c(O)cc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-4-(1-hydroxybutan-2-ylamino)-5-nitrophenol?
The InChIKey is MDHVDQHRAUSWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O4/c1-2-6(5-14)12-8-3-7(11)10(15)4-9(8)13(16)17/h3-4,6,12,14-15H,2,5H2,1H3.
What are the key properties of 2-chloro-4-(1-hydroxybutan-2-ylamino)-5-nitrophenol?
2-chloro-4-(1-hydroxybutan-2-ylamino)-5-nitrophenol has a molecular weight of 260.68 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1-hydroxybutan-2-ylamino)-5-nitrophenol is sourced from PubChem (CID 70468418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).