2-(5-chloro-2-nitroanilino)-3-methoxypropan-1-ol

C10H13ClN2O4 — CID 114155543

IUPAC2-(5-chloro-2-nitroanilino)-3-methoxypropan-1-ol
SMILESCOCC(CO)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN2O4/c1-17-6-8(5-14)12-9-4-7(11)2-3-10(9)13(15)16/h2-4,8,12,14H,5-6H2,1H3
InChIKeyNOTAXAFUEKGRHT-UHFFFAOYSA-N
MW260.68 g/mol
LogP1.67
Rot. Bonds6

About 2-(5-chloro-2-nitroanilino)-3-methoxypropan-1-ol

2-(5-chloro-2-nitroanilino)-3-methoxypropan-1-ol (PubChem CID 114155543) has the molecular formula C10H13ClN2O4 and a molecular weight of 260.68 g/mol. Its IUPAC name is 2-(5-chloro-2-nitroanilino)-3-methoxypropan-1-ol.

Molecular Properties

Compound Name2-(5-chloro-2-nitroanilino)-3-methoxypropan-1-ol
PubChem CID114155543
Molecular FormulaC10H13ClN2O4
Molecular Weight260.68 g/mol
Exact Mass260.06
IUPAC Name2-(5-chloro-2-nitroanilino)-3-methoxypropan-1-ol
SMILESCOCC(CO)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN2O4/c1-17-6-8(5-14)12-9-4-7(11)2-3-10(9)13(15)16/h2-4,8,12,14H,5-6H2,1H3
InChIKeyNOTAXAFUEKGRHT-UHFFFAOYSA-N
XLogP1.67
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

5-chloro-N-(1-methoxypentan-2-yl)-2-nitroaniline
CID 115469706
3-methoxy-2-(5-methoxy-2-nitroanilino)propan-1-ol
CID 106186479
5-chloro-N-(2,3-dimethoxypropyl)-2-nitroaniline
CID 114100735
2-amino-N-(5-chloro-2-nitrophenyl)-3-methoxypropanamide
CID 81082919
2-fluoro-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-5-nitrobenzoic acid
CID 106190163
2-fluoro-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-4-nitrobenzoic acid
CID 106190201
3-methoxy-2-(4-methyl-3-nitroanilino)propan-1-ol
CID 114155572
4-chloro-N-(1-methoxy-3-methylbutan-2-yl)-2-nitroaniline
CID 65048341
1-(4-chloro-2-nitrophenyl)-3-methoxy-N-methylpropan-2-amine
CID 55161803
5-chloro-N-(1-methoxy-2-methylpropan-2-yl)-2-nitroaniline
CID 22922509
5-chloro-N-[1-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 43686093
methyl 2-(4-chloro-2-nitroanilino)-3-hydroxypropanoate
CID 62004731

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-nitroanilino)-3-methoxypropan-1-ol?
The IUPAC name of 2-(5-chloro-2-nitroanilino)-3-methoxypropan-1-ol (CID 114155543) is 2-(5-chloro-2-nitroanilino)-3-methoxypropan-1-ol.
What is the SMILES notation for 2-(5-chloro-2-nitroanilino)-3-methoxypropan-1-ol?
The canonical SMILES for 2-(5-chloro-2-nitroanilino)-3-methoxypropan-1-ol is COCC(CO)Nc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(5-chloro-2-nitroanilino)-3-methoxypropan-1-ol?
The InChIKey is NOTAXAFUEKGRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O4/c1-17-6-8(5-14)12-9-4-7(11)2-3-10(9)13(15)16/h2-4,8,12,14H,5-6H2,1H3.
What are the key properties of 2-(5-chloro-2-nitroanilino)-3-methoxypropan-1-ol?
2-(5-chloro-2-nitroanilino)-3-methoxypropan-1-ol has a molecular weight of 260.68 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-nitroanilino)-3-methoxypropan-1-ol is sourced from PubChem (CID 114155543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).