N-[4-(3-azido-1,2-dihydroxypropyl)-2-nitrophenyl]acetamide

C11H13N5O5 — CID 170826976

IUPACN-[4-(3-azido-1,2-dihydroxypropyl)-2-nitrophenyl]acetamide
SMILESCC(=O)Nc1ccc(C(O)C(O)CN=[N+]=[N-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O5/c1-6(17)14-8-3-2-7(4-9(8)16(20)21)11(19)10(18)5-13-15-12/h2-4,10-11,18-19H,5H2,1H3,(H,14,17)
InChIKeyMFPQOEXXSCQTNS-UHFFFAOYSA-N
MW295.26 g/mol
LogP1.26
Rot. Bonds6

About N-[4-(3-azido-1,2-dihydroxypropyl)-2-nitrophenyl]acetamide

N-[4-(3-azido-1,2-dihydroxypropyl)-2-nitrophenyl]acetamide (PubChem CID 170826976) has the molecular formula C11H13N5O5 and a molecular weight of 295.26 g/mol. Its IUPAC name is N-[4-(3-azido-1,2-dihydroxypropyl)-2-nitrophenyl]acetamide.

Molecular Properties

Compound NameN-[4-(3-azido-1,2-dihydroxypropyl)-2-nitrophenyl]acetamide
PubChem CID170826976
Molecular FormulaC11H13N5O5
Molecular Weight295.26 g/mol
Exact Mass295.09
IUPAC NameN-[4-(3-azido-1,2-dihydroxypropyl)-2-nitrophenyl]acetamide
SMILESCC(=O)Nc1ccc(C(O)C(O)CN=[N+]=[N-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O5/c1-6(17)14-8-3-2-7(4-9(8)16(20)21)11(19)10(18)5-13-15-12/h2-4,10-11,18-19H,5H2,1H3,(H,14,17)
InChIKeyMFPQOEXXSCQTNS-UHFFFAOYSA-N
XLogP1.26
TPSA161.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

4-azido-1-[4-(methylamino)-3-nitrophenyl]butane-1,2-diol
CID 171880103
3-(4-acetamido-3-nitrophenyl)-2,3-dihydroxypropanoic acid
CID 170824911
methyl 5-(3-azido-1,2-dihydroxypropyl)-2-methyl-3-nitrobenzoate
CID 170827027
5-(3-azido-1,2-dihydroxypropyl)-3-nitro-1H-pyridin-2-one
CID 170826420
N-[4-(4-azidobut-1-enyl)-2-nitrophenyl]acetamide
CID 170486190
4-azido-1-(4-chloro-3-nitrophenyl)butane-1,2-diol
CID 171879912
5-(3-azido-1,2-dihydroxypropyl)-3-nitropyridine-2-carbonitrile
CID 170826744
3-amino-1-[4-(methylamino)-3-nitrophenyl]propane-1,2-diol
CID 170828659
3-azido-1-(2-methyl-6-nitrophenyl)propane-1,2-diol
CID 170826497
3-azido-1-(3-fluoro-5-nitrophenyl)propane-1,2-diol
CID 170826462
3-azido-1-(5-fluoro-2-methyl-3-nitrophenyl)propane-1,2-diol
CID 170826691
methyl 2-amino-4-(3-azido-1,2-dihydroxypropyl)benzoate
CID 170826701

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-azido-1,2-dihydroxypropyl)-2-nitrophenyl]acetamide?
The IUPAC name of N-[4-(3-azido-1,2-dihydroxypropyl)-2-nitrophenyl]acetamide (CID 170826976) is N-[4-(3-azido-1,2-dihydroxypropyl)-2-nitrophenyl]acetamide.
What is the SMILES notation for N-[4-(3-azido-1,2-dihydroxypropyl)-2-nitrophenyl]acetamide?
The canonical SMILES for N-[4-(3-azido-1,2-dihydroxypropyl)-2-nitrophenyl]acetamide is CC(=O)Nc1ccc(C(O)C(O)CN=[N+]=[N-])cc1[N+](=O)[O-].
What is the InChIKey of N-[4-(3-azido-1,2-dihydroxypropyl)-2-nitrophenyl]acetamide?
The InChIKey is MFPQOEXXSCQTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O5/c1-6(17)14-8-3-2-7(4-9(8)16(20)21)11(19)10(18)5-13-15-12/h2-4,10-11,18-19H,5H2,1H3,(H,14,17).
What are the key properties of N-[4-(3-azido-1,2-dihydroxypropyl)-2-nitrophenyl]acetamide?
N-[4-(3-azido-1,2-dihydroxypropyl)-2-nitrophenyl]acetamide has a molecular weight of 295.26 g/mol, XLogP of 1.26, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-azido-1,2-dihydroxypropyl)-2-nitrophenyl]acetamide is sourced from PubChem (CID 170826976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).