3-(4-amino-3-methyl-5-nitrophenyl)prop-2-yn-1-ol

C10H10N2O3 — CID 169485471

IUPAC3-(4-amino-3-methyl-5-nitrophenyl)prop-2-yn-1-ol
SMILESCc1cc(C#CCO)cc([N+](=O)[O-])c1N
InChIInChI=1S/C10H10N2O3/c1-7-5-8(3-2-4-13)6-9(10(7)11)12(14)15/h5-6,13H,4,11H2,1H3
InChIKeyFBBHJELPDAPSOS-UHFFFAOYSA-N
MW206.20 g/mol
LogP0.83
Rot. Bonds1

About 3-(4-amino-3-methyl-5-nitrophenyl)prop-2-yn-1-ol

3-(4-amino-3-methyl-5-nitrophenyl)prop-2-yn-1-ol (PubChem CID 169485471) has the molecular formula C10H10N2O3 and a molecular weight of 206.20 g/mol. Its IUPAC name is 3-(4-amino-3-methyl-5-nitrophenyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name3-(4-amino-3-methyl-5-nitrophenyl)prop-2-yn-1-ol
PubChem CID169485471
Molecular FormulaC10H10N2O3
Molecular Weight206.20 g/mol
Exact Mass206.07
IUPAC Name3-(4-amino-3-methyl-5-nitrophenyl)prop-2-yn-1-ol
SMILESCc1cc(C#CCO)cc([N+](=O)[O-])c1N
InChIInChI=1S/C10H10N2O3/c1-7-5-8(3-2-4-13)6-9(10(7)11)12(14)15/h5-6,13H,4,11H2,1H3
InChIKeyFBBHJELPDAPSOS-UHFFFAOYSA-N
XLogP0.83
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-amino-3-methyl-5-nitrophenyl)but-3-ynamide
CID 170473664
4-(4-chlorobut-1-ynyl)-2-methyl-6-nitroaniline
CID 170468327
3-(3,4-diamino-5-methylphenyl)prop-2-yn-1-ol
CID 169484976
5-(3-hydroxyprop-1-ynyl)-2-nitrophenol
CID 169485357
3-(4-methoxy-3-nitrophenyl)prop-2-yn-1-ol
CID 169485534
3-(3-fluoro-4-nitrophenyl)prop-2-yn-1-ol
CID 169485314
4-(4-amino-3-fluoro-5-nitrophenyl)but-3-ynamide
CID 170473649
5-(3-hydroxyprop-1-ynyl)-2-nitrobenzaldehyde
CID 169485531
3-(4-amino-5-nitro-3-pyridinyl)prop-2-yn-1-ol
CID 169485362
ethyl 4-(4-amino-3-nitrophenyl)but-3-ynoate
CID 170471625
3-(4-chloro-2-nitrophenyl)prop-2-yn-1-ol
CID 169485317
methyl 4-(3-methyl-4-nitrophenyl)but-3-ynoate
CID 170469922

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-methyl-5-nitrophenyl)prop-2-yn-1-ol?
The IUPAC name of 3-(4-amino-3-methyl-5-nitrophenyl)prop-2-yn-1-ol (CID 169485471) is 3-(4-amino-3-methyl-5-nitrophenyl)prop-2-yn-1-ol.
What is the SMILES notation for 3-(4-amino-3-methyl-5-nitrophenyl)prop-2-yn-1-ol?
The canonical SMILES for 3-(4-amino-3-methyl-5-nitrophenyl)prop-2-yn-1-ol is Cc1cc(C#CCO)cc([N+](=O)[O-])c1N.
What is the InChIKey of 3-(4-amino-3-methyl-5-nitrophenyl)prop-2-yn-1-ol?
The InChIKey is FBBHJELPDAPSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3/c1-7-5-8(3-2-4-13)6-9(10(7)11)12(14)15/h5-6,13H,4,11H2,1H3.
What are the key properties of 3-(4-amino-3-methyl-5-nitrophenyl)prop-2-yn-1-ol?
3-(4-amino-3-methyl-5-nitrophenyl)prop-2-yn-1-ol has a molecular weight of 206.20 g/mol, XLogP of 0.83, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-methyl-5-nitrophenyl)prop-2-yn-1-ol is sourced from PubChem (CID 169485471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).