N-(3-hydroxybutyl)-2-(2-nitroanilino)acetamide

C12H17N3O4 — CID 111433406

IUPACN-(3-hydroxybutyl)-2-(2-nitroanilino)acetamide
SMILESCC(O)CCNC(=O)CNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-9(16)6-7-13-12(17)8-14-10-4-2-3-5-11(10)15(18)19/h2-5,9,14,16H,6-8H2,1H3,(H,13,17)
InChIKeyATBXMYQBPOZMRE-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.89
Rot. Bonds7

About N-(3-hydroxybutyl)-2-(2-nitroanilino)acetamide

N-(3-hydroxybutyl)-2-(2-nitroanilino)acetamide (PubChem CID 111433406) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is N-(3-hydroxybutyl)-2-(2-nitroanilino)acetamide.

Molecular Properties

Compound NameN-(3-hydroxybutyl)-2-(2-nitroanilino)acetamide
PubChem CID111433406
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC NameN-(3-hydroxybutyl)-2-(2-nitroanilino)acetamide
SMILESCC(O)CCNC(=O)CNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-9(16)6-7-13-12(17)8-14-10-4-2-3-5-11(10)15(18)19/h2-5,9,14,16H,6-8H2,1H3,(H,13,17)
InChIKeyATBXMYQBPOZMRE-UHFFFAOYSA-N
XLogP0.89
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.89
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-nitroanilino)-N-propylacetamide
CID 43398638
N-(2-aminoethyl)-2-(2-nitroanilino)acetamide
CID 119384296
N-[2-(ethylamino)ethyl]-2-(2-nitroanilino)acetamide;hydrochloride
CID 119507792
N-[2-(methylamino)propyl]-2-(2-nitroanilino)acetamide
CID 120826811
2-(2-nitroanilino)-N-prop-2-ynylacetamide
CID 47401063
1-(3-hydroxybutyl)-3-(2-methyl-3-nitrophenyl)urea
CID 111336778
N-(3-methylbutyl)-2-nitroaniline
CID 21476259
N-(1-hydroxy-2-methylpropan-2-yl)-2-(2-nitroanilino)acetamide
CID 110000865
2-methyl-1-(3-methylbutyl)-3-[2-(2-nitroanilino)ethyl]guanidine
CID 110977745
2-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
CID 46519537
2-(2-nitroanilino)-N-(2-pyrrolidin-3-ylethyl)acetamide
CID 119536497
3-amino-N-[2-(2-nitroanilino)ethyl]propanamide;hydrochloride
CID 119272735

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxybutyl)-2-(2-nitroanilino)acetamide?
The IUPAC name of N-(3-hydroxybutyl)-2-(2-nitroanilino)acetamide (CID 111433406) is N-(3-hydroxybutyl)-2-(2-nitroanilino)acetamide.
What is the SMILES notation for N-(3-hydroxybutyl)-2-(2-nitroanilino)acetamide?
The canonical SMILES for N-(3-hydroxybutyl)-2-(2-nitroanilino)acetamide is CC(O)CCNC(=O)CNc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(3-hydroxybutyl)-2-(2-nitroanilino)acetamide?
The InChIKey is ATBXMYQBPOZMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-9(16)6-7-13-12(17)8-14-10-4-2-3-5-11(10)15(18)19/h2-5,9,14,16H,6-8H2,1H3,(H,13,17).
What are the key properties of N-(3-hydroxybutyl)-2-(2-nitroanilino)acetamide?
N-(3-hydroxybutyl)-2-(2-nitroanilino)acetamide has a molecular weight of 267.28 g/mol, XLogP of 0.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxybutyl)-2-(2-nitroanilino)acetamide is sourced from PubChem (CID 111433406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).