4-(2-aminopropyl)-5-nitrobenzene-1,2-diol

C9H12N2O4 — CID 131374132

IUPAC4-(2-aminopropyl)-5-nitrobenzene-1,2-diol
SMILESCC(N)Cc1cc(O)c(O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O4/c1-5(10)2-6-3-8(12)9(13)4-7(6)11(14)15/h3-5,12-13H,2,10H2,1H3
InChIKeyNZGVEISRKHZYIP-UHFFFAOYSA-N
MW212.21 g/mol
LogP0.90
Rot. Bonds3

About 4-(2-aminopropyl)-5-nitrobenzene-1,2-diol

4-(2-aminopropyl)-5-nitrobenzene-1,2-diol (PubChem CID 131374132) has the molecular formula C9H12N2O4 and a molecular weight of 212.21 g/mol. Its IUPAC name is 4-(2-aminopropyl)-5-nitrobenzene-1,2-diol.

Molecular Properties

Compound Name4-(2-aminopropyl)-5-nitrobenzene-1,2-diol
PubChem CID131374132
Molecular FormulaC9H12N2O4
Molecular Weight212.21 g/mol
Exact Mass212.08
IUPAC Name4-(2-aminopropyl)-5-nitrobenzene-1,2-diol
SMILESCC(N)Cc1cc(O)c(O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O4/c1-5(10)2-6-3-8(12)9(13)4-7(6)11(14)15/h3-5,12-13H,2,10H2,1H3
InChIKeyNZGVEISRKHZYIP-UHFFFAOYSA-N
XLogP0.90
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

5-(2-aminopropyl)-2-methoxy-4-nitrophenol
CID 170864461
3-[(2R)-2-aminopropyl]-4-nitroaniline
CID 130744258
1-(4-bromo-5-fluoro-2-nitrophenyl)propan-2-amine
CID 66110527
4-[(2S)-2-aminopropyl]-2-nitrophenol
CID 131031140
1-(4-methylsulfonyl-2-nitrophenyl)propan-2-amine
CID 63196881
2-(4,5-dihydroxy-2-nitrophenyl)acetonitrile
CID 10921393
4-(1-hydroxyethyl)-5-nitrobenzene-1,2-diol
CID 121371654
sodium 2-(2-aminopropyl)-6-nitrophenolate
CID 170864462
4-(2-aminopropyl)-2-ethoxy-6-nitrophenol
CID 170864581
(2S)-1-(2-bromo-4-nitrophenyl)propan-2-amine
CID 130039906
(2R)-1-(2-bromo-4-nitrophenyl)propan-2-amine
CID 130039432
1-[2,5-bis(2-methoxyphenyl)-4-nitrophenyl]propan-2-amine
CID 137354690

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopropyl)-5-nitrobenzene-1,2-diol?
The IUPAC name of 4-(2-aminopropyl)-5-nitrobenzene-1,2-diol (CID 131374132) is 4-(2-aminopropyl)-5-nitrobenzene-1,2-diol.
What is the SMILES notation for 4-(2-aminopropyl)-5-nitrobenzene-1,2-diol?
The canonical SMILES for 4-(2-aminopropyl)-5-nitrobenzene-1,2-diol is CC(N)Cc1cc(O)c(O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-aminopropyl)-5-nitrobenzene-1,2-diol?
The InChIKey is NZGVEISRKHZYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-5(10)2-6-3-8(12)9(13)4-7(6)11(14)15/h3-5,12-13H,2,10H2,1H3.
What are the key properties of 4-(2-aminopropyl)-5-nitrobenzene-1,2-diol?
4-(2-aminopropyl)-5-nitrobenzene-1,2-diol has a molecular weight of 212.21 g/mol, XLogP of 0.90, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminopropyl)-5-nitrobenzene-1,2-diol is sourced from PubChem (CID 131374132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).