2-amino-3-chloro-N-(2-hydroxy-3-methoxypropyl)-N-methyl-5-nitrobenzamide

C12H16ClN3O5 — CID 107200395

IUPAC2-amino-3-chloro-N-(2-hydroxy-3-methoxypropyl)-N-methyl-5-nitrobenzamide
SMILESCOCC(O)CN(C)C(=O)c1cc([N+](=O)[O-])cc(Cl)c1N
InChIInChI=1S/C12H16ClN3O5/c1-15(5-8(17)6-21-2)12(18)9-3-7(16(19)20)4-10(13)11(9)14/h3-4,8,17H,5-6,14H2,1-2H3
InChIKeyZLMOKLMTOCALLC-UHFFFAOYSA-N
MW317.73 g/mol
LogP0.91
Rot. Bonds6

About 2-amino-3-chloro-N-(2-hydroxy-3-methoxypropyl)-N-methyl-5-nitrobenzamide

2-amino-3-chloro-N-(2-hydroxy-3-methoxypropyl)-N-methyl-5-nitrobenzamide (PubChem CID 107200395) has the molecular formula C12H16ClN3O5 and a molecular weight of 317.73 g/mol. Its IUPAC name is 2-amino-3-chloro-N-(2-hydroxy-3-methoxypropyl)-N-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name2-amino-3-chloro-N-(2-hydroxy-3-methoxypropyl)-N-methyl-5-nitrobenzamide
PubChem CID107200395
Molecular FormulaC12H16ClN3O5
Molecular Weight317.73 g/mol
Exact Mass317.08
IUPAC Name2-amino-3-chloro-N-(2-hydroxy-3-methoxypropyl)-N-methyl-5-nitrobenzamide
SMILESCOCC(O)CN(C)C(=O)c1cc([N+](=O)[O-])cc(Cl)c1N
InChIInChI=1S/C12H16ClN3O5/c1-15(5-8(17)6-21-2)12(18)9-3-7(16(19)20)4-10(13)11(9)14/h3-4,8,17H,5-6,14H2,1-2H3
InChIKeyZLMOKLMTOCALLC-UHFFFAOYSA-N
XLogP0.91
TPSA118.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-amino-3-chloro-N-(5-hydroxypentyl)-N-methyl-5-nitrobenzamide
CID 107201050
2-amino-3-chloro-N-methyl-N-(4-methylpentan-2-yl)-5-nitrobenzamide
CID 107200357
N-(2-hydroxy-3-methoxypropyl)-N,5-dimethyl-2-nitrobenzamide
CID 65462637
2,5-difluoro-N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-nitrobenzamide
CID 107121985
5-amino-2-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzamide
CID 54994795
2-amino-N-(2-hydroxy-3-methoxypropyl)-5-methoxy-N-methylbenzamide
CID 54994939
1-[(2-chloro-4-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 62016553
2-amino-3-chloro-N-[2-(dimethylamino)propyl]-5-nitrobenzamide
CID 107200277
3-chloro-2-[(2-hydroxy-3-methoxypropyl)amino]-5-nitrobenzoic acid
CID 107190798
N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-(methylamino)-2-nitrobenzamide
CID 115548904
2-amino-3-chloro-N-methyl-5-nitrobenzamide
CID 107199890
2-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrobenzamide
CID 103877654

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-chloro-N-(2-hydroxy-3-methoxypropyl)-N-methyl-5-nitrobenzamide?
The IUPAC name of 2-amino-3-chloro-N-(2-hydroxy-3-methoxypropyl)-N-methyl-5-nitrobenzamide (CID 107200395) is 2-amino-3-chloro-N-(2-hydroxy-3-methoxypropyl)-N-methyl-5-nitrobenzamide.
What is the SMILES notation for 2-amino-3-chloro-N-(2-hydroxy-3-methoxypropyl)-N-methyl-5-nitrobenzamide?
The canonical SMILES for 2-amino-3-chloro-N-(2-hydroxy-3-methoxypropyl)-N-methyl-5-nitrobenzamide is COCC(O)CN(C)C(=O)c1cc([N+](=O)[O-])cc(Cl)c1N.
What is the InChIKey of 2-amino-3-chloro-N-(2-hydroxy-3-methoxypropyl)-N-methyl-5-nitrobenzamide?
The InChIKey is ZLMOKLMTOCALLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O5/c1-15(5-8(17)6-21-2)12(18)9-3-7(16(19)20)4-10(13)11(9)14/h3-4,8,17H,5-6,14H2,1-2H3.
What are the key properties of 2-amino-3-chloro-N-(2-hydroxy-3-methoxypropyl)-N-methyl-5-nitrobenzamide?
2-amino-3-chloro-N-(2-hydroxy-3-methoxypropyl)-N-methyl-5-nitrobenzamide has a molecular weight of 317.73 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-chloro-N-(2-hydroxy-3-methoxypropyl)-N-methyl-5-nitrobenzamide is sourced from PubChem (CID 107200395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).