3-(3,6-diamino-2-nitrophenyl)propan-1-ol

C9H13N3O3 — CID 19909189

IUPAC3-(3,6-diamino-2-nitrophenyl)propan-1-ol
SMILESNc1ccc(N)c([N+](=O)[O-])c1CCCO
InChIInChI=1S/C9H13N3O3/c10-7-3-4-8(11)9(12(14)15)6(7)2-1-5-13/h3-4,13H,1-2,5,10-11H2
InChIKeyKETIVEXHCLVISE-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.68
Rot. Bonds4

About 3-(3,6-diamino-2-nitrophenyl)propan-1-ol

3-(3,6-diamino-2-nitrophenyl)propan-1-ol (PubChem CID 19909189) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 3-(3,6-diamino-2-nitrophenyl)propan-1-ol.

Molecular Properties

Compound Name3-(3,6-diamino-2-nitrophenyl)propan-1-ol
PubChem CID19909189
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name3-(3,6-diamino-2-nitrophenyl)propan-1-ol
SMILESNc1ccc(N)c([N+](=O)[O-])c1CCCO
InChIInChI=1S/C9H13N3O3/c10-7-3-4-8(11)9(12(14)15)6(7)2-1-5-13/h3-4,13H,1-2,5,10-11H2
InChIKeyKETIVEXHCLVISE-UHFFFAOYSA-N
XLogP0.68
TPSA115.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-(3-amino-6-methoxy-2-nitrophenyl)ethanol;azane
CID 21320601
2-nitro-3-prop-2-enylbenzene-1,4-diamine
CID 123223828
4-amino-2-nitro-3-pentylbenzenesulfonic acid
CID 87789893
3-(3-amino-6-hydroxy-2-nitrophenyl)propane-1,1-diol
CID 91885307
2-(6-amino-3-morpholin-4-yl-2-nitrophenyl)ethanol
CID 163755616
methyl 2-(3-amino-6-methyl-2-nitrophenyl)acetate
CID 171030727
3-hydroxypropyl 3-amino-2-nitrobenzoate
CID 67708329
2-(3-amino-2-fluoro-6-nitrophenyl)ethanol
CID 20792213
2-aminoethanol;4-methyl-2-nitroaniline
CID 22061887
3-(2-amino-5-methylphenyl)propan-1-ol
CID 58554503
2-[3-(2-hydroxyethylamino)-2-nitroanilino]ethanol;2-nitrobenzene-1,3-diamine
CID 21278587
2-(3-amino-4-ethyl-2-nitrophenyl)ethanol
CID 142998894

Frequently Asked Questions

What is the IUPAC name of 3-(3,6-diamino-2-nitrophenyl)propan-1-ol?
The IUPAC name of 3-(3,6-diamino-2-nitrophenyl)propan-1-ol (CID 19909189) is 3-(3,6-diamino-2-nitrophenyl)propan-1-ol.
What is the SMILES notation for 3-(3,6-diamino-2-nitrophenyl)propan-1-ol?
The canonical SMILES for 3-(3,6-diamino-2-nitrophenyl)propan-1-ol is Nc1ccc(N)c([N+](=O)[O-])c1CCCO.
What is the InChIKey of 3-(3,6-diamino-2-nitrophenyl)propan-1-ol?
The InChIKey is KETIVEXHCLVISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c10-7-3-4-8(11)9(12(14)15)6(7)2-1-5-13/h3-4,13H,1-2,5,10-11H2.
What are the key properties of 3-(3,6-diamino-2-nitrophenyl)propan-1-ol?
3-(3,6-diamino-2-nitrophenyl)propan-1-ol has a molecular weight of 211.22 g/mol, XLogP of 0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-diamino-2-nitrophenyl)propan-1-ol is sourced from PubChem (CID 19909189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).