N-(3-azidopropyl)-4-(hydroxymethyl)-3-nitrobenzamide

C11H13N5O4 — CID 163303602

IUPACN-(3-azidopropyl)-4-(hydroxymethyl)-3-nitrobenzamide
SMILES[N-]=[N+]=NCCCNC(=O)c1ccc(CO)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13N5O4/c12-15-14-5-1-4-13-11(18)8-2-3-9(7-17)10(6-8)16(19)20/h2-3,6,17H,1,4-5,7H2,(H,13,18)
InChIKeyPTVOIYCWZUEYIZ-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.52
Rot. Bonds7

About N-(3-azidopropyl)-4-(hydroxymethyl)-3-nitrobenzamide

N-(3-azidopropyl)-4-(hydroxymethyl)-3-nitrobenzamide (PubChem CID 163303602) has the molecular formula C11H13N5O4 and a molecular weight of 279.26 g/mol. Its IUPAC name is N-(3-azidopropyl)-4-(hydroxymethyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-azidopropyl)-4-(hydroxymethyl)-3-nitrobenzamide
PubChem CID163303602
Molecular FormulaC11H13N5O4
Molecular Weight279.26 g/mol
Exact Mass279.10
IUPAC NameN-(3-azidopropyl)-4-(hydroxymethyl)-3-nitrobenzamide
SMILES[N-]=[N+]=NCCCNC(=O)c1ccc(CO)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13N5O4/c12-15-14-5-1-4-13-11(18)8-2-3-9(7-17)10(6-8)16(19)20/h2-3,6,17H,1,4-5,7H2,(H,13,18)
InChIKeyPTVOIYCWZUEYIZ-UHFFFAOYSA-N
XLogP1.52
TPSA141.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-azidobutyl)-4-nitrobenzamide
CID 114182192
N-(3-azidopropyl)-3-methyl-5-nitrobenzamide
CID 113396321
4-ethyl-3-nitro-N-(3-phosphanylpropyl)benzamide;hydrobromide
CID 173469078
4-chloro-N-(5-hydroxypentyl)-3-nitrobenzamide
CID 107317151
N-(3-azidopropyl)-6-bromonaphthalene-2-carboxamide
CID 115354417
N-(3-azidopropyl)-3,4-dimethoxybenzamide
CID 61344006
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
N-(4-azidobutyl)-3,4-difluorobenzamide
CID 106386485
4-(hydroxymethyl)-3-nitro-N-oxobenzamide
CID 118508346
N-(4-azidobutyl)-3-fluoro-5-nitrobenzamide
CID 106386884
N-(3-azidopropyl)-1H-indole-6-carboxamide
CID 63748447
3-[2-(2-azidoethoxy)ethoxy]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide
CID 156697499

Frequently Asked Questions

What is the IUPAC name of N-(3-azidopropyl)-4-(hydroxymethyl)-3-nitrobenzamide?
The IUPAC name of N-(3-azidopropyl)-4-(hydroxymethyl)-3-nitrobenzamide (CID 163303602) is N-(3-azidopropyl)-4-(hydroxymethyl)-3-nitrobenzamide.
What is the SMILES notation for N-(3-azidopropyl)-4-(hydroxymethyl)-3-nitrobenzamide?
The canonical SMILES for N-(3-azidopropyl)-4-(hydroxymethyl)-3-nitrobenzamide is [N-]=[N+]=NCCCNC(=O)c1ccc(CO)c([N+](=O)[O-])c1.
What is the InChIKey of N-(3-azidopropyl)-4-(hydroxymethyl)-3-nitrobenzamide?
The InChIKey is PTVOIYCWZUEYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O4/c12-15-14-5-1-4-13-11(18)8-2-3-9(7-17)10(6-8)16(19)20/h2-3,6,17H,1,4-5,7H2,(H,13,18).
What are the key properties of N-(3-azidopropyl)-4-(hydroxymethyl)-3-nitrobenzamide?
N-(3-azidopropyl)-4-(hydroxymethyl)-3-nitrobenzamide has a molecular weight of 279.26 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-azidopropyl)-4-(hydroxymethyl)-3-nitrobenzamide is sourced from PubChem (CID 163303602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).