N-(cyclopropylmethyl)-2-[5-(hydroxymethyl)-2-nitroanilino]acetamide

C13H17N3O4 — CID 133441776

IUPACN-(cyclopropylmethyl)-2-[5-(hydroxymethyl)-2-nitroanilino]acetamide
SMILESO=C(CNc1cc(CO)ccc1[N+](=O)[O-])NCC1CC1
InChIInChI=1S/C13H17N3O4/c17-8-10-3-4-12(16(19)20)11(5-10)14-7-13(18)15-6-9-1-2-9/h3-5,9,14,17H,1-2,6-8H2,(H,15,18)
InChIKeyHGRSCARFNVVDPT-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.03
Rot. Bonds7

About N-(cyclopropylmethyl)-2-[5-(hydroxymethyl)-2-nitroanilino]acetamide

N-(cyclopropylmethyl)-2-[5-(hydroxymethyl)-2-nitroanilino]acetamide (PubChem CID 133441776) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-[5-(hydroxymethyl)-2-nitroanilino]acetamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-[5-(hydroxymethyl)-2-nitroanilino]acetamide
PubChem CID133441776
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC NameN-(cyclopropylmethyl)-2-[5-(hydroxymethyl)-2-nitroanilino]acetamide
SMILESO=C(CNc1cc(CO)ccc1[N+](=O)[O-])NCC1CC1
InChIInChI=1S/C13H17N3O4/c17-8-10-3-4-12(16(19)20)11(5-10)14-7-13(18)15-6-9-1-2-9/h3-5,9,14,17H,1-2,6-8H2,(H,15,18)
InChIKeyHGRSCARFNVVDPT-UHFFFAOYSA-N
XLogP1.03
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.03
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

[3-(cyclopropylmethylamino)-4-nitrophenyl]methanol
CID 122539176
2-[5-(hydroxymethyl)-2-nitroanilino]-N-prop-2-enylacetamide
CID 133438838
[4-nitro-3-(oxan-4-ylmethylamino)phenyl]methanol
CID 134248317
N-(cyclopropylmethyl)-2-(4-iodo-2-nitroanilino)acetamide
CID 133441931
2-(2-cyano-4-nitroanilino)-N-(cyclopropylmethyl)acetamide
CID 133441782
3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]cyclohexan-1-ol
CID 133437965
N-(cyclopropylmethyl)-2-[(5-nitroquinolin-8-yl)amino]acetamide
CID 133441769
tert-butyl (3R)-3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]piperidine-1-carboxylate
CID 134248212
N-(cyclopropylmethyl)-2-[(3-nitro-2-pyridinyl)amino]acetamide
CID 133441803
N-(cyclopropylmethyl)-2-[(6-nitro-4-oxo-3H-quinazolin-7-yl)amino]acetamide
CID 137262167
[4-nitro-3-[(2-propan-2-yloxan-3-yl)methylamino]phenyl]methanol
CID 133438137
2-[5-(aminomethyl)-2-nitrophenoxy]-N-(cyclopropylmethyl)acetamide
CID 62116209

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-[5-(hydroxymethyl)-2-nitroanilino]acetamide?
The IUPAC name of N-(cyclopropylmethyl)-2-[5-(hydroxymethyl)-2-nitroanilino]acetamide (CID 133441776) is N-(cyclopropylmethyl)-2-[5-(hydroxymethyl)-2-nitroanilino]acetamide.
What is the SMILES notation for N-(cyclopropylmethyl)-2-[5-(hydroxymethyl)-2-nitroanilino]acetamide?
The canonical SMILES for N-(cyclopropylmethyl)-2-[5-(hydroxymethyl)-2-nitroanilino]acetamide is O=C(CNc1cc(CO)ccc1[N+](=O)[O-])NCC1CC1.
What is the InChIKey of N-(cyclopropylmethyl)-2-[5-(hydroxymethyl)-2-nitroanilino]acetamide?
The InChIKey is HGRSCARFNVVDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c17-8-10-3-4-12(16(19)20)11(5-10)14-7-13(18)15-6-9-1-2-9/h3-5,9,14,17H,1-2,6-8H2,(H,15,18).
What are the key properties of N-(cyclopropylmethyl)-2-[5-(hydroxymethyl)-2-nitroanilino]acetamide?
N-(cyclopropylmethyl)-2-[5-(hydroxymethyl)-2-nitroanilino]acetamide has a molecular weight of 279.30 g/mol, XLogP of 1.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-[5-(hydroxymethyl)-2-nitroanilino]acetamide is sourced from PubChem (CID 133441776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).