2-[2-chloro-5-(hydroxymethyl)anilino]-N-(2-methyl-4-nitrophenyl)acetamide

C16H16ClN3O4 — CID 110923536

IUPAC2-[2-chloro-5-(hydroxymethyl)anilino]-N-(2-methyl-4-nitrophenyl)acetamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CNc1cc(CO)ccc1Cl
InChIInChI=1S/C16H16ClN3O4/c1-10-6-12(20(23)24)3-5-14(10)19-16(22)8-18-15-7-11(9-21)2-4-13(15)17/h2-7,18,21H,8-9H2,1H3,(H,19,22)
InChIKeyPKQVCFDKYHRROY-UHFFFAOYSA-N
MW349.77 g/mol
LogP3.10
Rot. Bonds6

About 2-[2-chloro-5-(hydroxymethyl)anilino]-N-(2-methyl-4-nitrophenyl)acetamide

2-[2-chloro-5-(hydroxymethyl)anilino]-N-(2-methyl-4-nitrophenyl)acetamide (PubChem CID 110923536) has the molecular formula C16H16ClN3O4 and a molecular weight of 349.77 g/mol. Its IUPAC name is 2-[2-chloro-5-(hydroxymethyl)anilino]-N-(2-methyl-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[2-chloro-5-(hydroxymethyl)anilino]-N-(2-methyl-4-nitrophenyl)acetamide
PubChem CID110923536
Molecular FormulaC16H16ClN3O4
Molecular Weight349.77 g/mol
Exact Mass349.08
IUPAC Name2-[2-chloro-5-(hydroxymethyl)anilino]-N-(2-methyl-4-nitrophenyl)acetamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CNc1cc(CO)ccc1Cl
InChIInChI=1S/C16H16ClN3O4/c1-10-6-12(20(23)24)3-5-14(10)19-16(22)8-18-15-7-11(9-21)2-4-13(15)17/h2-7,18,21H,8-9H2,1H3,(H,19,22)
InChIKeyPKQVCFDKYHRROY-UHFFFAOYSA-N
XLogP3.10
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 53.10
H-Bond Donors ≤ 53
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

2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 24510725
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 17309830
N-(2,5-dichlorophenyl)-2-[2-(2-hydroxyethylamino)-5-nitroanilino]acetamide
CID 9104529
N-(2-chloro-5-nitrophenyl)-2-(4-methylphenyl)acetamide
CID 889214
2-[4-[[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]phenyl]-N-propan-2-ylacetamide
CID 86930971
N-(4-bromo-2-methylphenyl)-2-(2,4-dinitroanilino)acetamide
CID 9185550
2-[[2-(2-methyl-4-nitroanilino)acetyl]amino]acetic acid
CID 43465699
N-(2-chloro-4-nitrophenyl)-2-(methylamino)acetamide
CID 43218215
3-amino-N-(2-methyl-4-nitrophenyl)propanamide
CID 43424697
2-[2-chloro-5-(hydroxymethyl)anilino]-N-(2-ethyl-6-methylphenyl)acetamide
CID 110929600
N-(2,4-dimethylphenyl)-2-(4-nitroanilino)acetamide
CID 9082075
2-(tert-butylamino)-N-(2-chloro-4-nitrophenyl)acetamide
CID 27150066

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-(hydroxymethyl)anilino]-N-(2-methyl-4-nitrophenyl)acetamide?
The IUPAC name of 2-[2-chloro-5-(hydroxymethyl)anilino]-N-(2-methyl-4-nitrophenyl)acetamide (CID 110923536) is 2-[2-chloro-5-(hydroxymethyl)anilino]-N-(2-methyl-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[2-chloro-5-(hydroxymethyl)anilino]-N-(2-methyl-4-nitrophenyl)acetamide?
The canonical SMILES for 2-[2-chloro-5-(hydroxymethyl)anilino]-N-(2-methyl-4-nitrophenyl)acetamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)CNc1cc(CO)ccc1Cl.
What is the InChIKey of 2-[2-chloro-5-(hydroxymethyl)anilino]-N-(2-methyl-4-nitrophenyl)acetamide?
The InChIKey is PKQVCFDKYHRROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O4/c1-10-6-12(20(23)24)3-5-14(10)19-16(22)8-18-15-7-11(9-21)2-4-13(15)17/h2-7,18,21H,8-9H2,1H3,(H,19,22).
What are the key properties of 2-[2-chloro-5-(hydroxymethyl)anilino]-N-(2-methyl-4-nitrophenyl)acetamide?
2-[2-chloro-5-(hydroxymethyl)anilino]-N-(2-methyl-4-nitrophenyl)acetamide has a molecular weight of 349.77 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-(hydroxymethyl)anilino]-N-(2-methyl-4-nitrophenyl)acetamide is sourced from PubChem (CID 110923536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).