5-(3-chloro-1,2-dihydroxypropyl)-2-nitrobenzaldehyde

C10H10ClNO5 — CID 171862741

IUPAC5-(3-chloro-1,2-dihydroxypropyl)-2-nitrobenzaldehyde
SMILESO=Cc1cc(C(O)C(O)CCl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10ClNO5/c11-4-9(14)10(15)6-1-2-8(12(16)17)7(3-6)5-13/h1-3,5,9-10,14-15H,4H2
InChIKeyLABCQPZXFXPBHM-UHFFFAOYSA-N
MW259.64 g/mol
LogP1.04
Rot. Bonds5

About 5-(3-chloro-1,2-dihydroxypropyl)-2-nitrobenzaldehyde

5-(3-chloro-1,2-dihydroxypropyl)-2-nitrobenzaldehyde (PubChem CID 171862741) has the molecular formula C10H10ClNO5 and a molecular weight of 259.64 g/mol. Its IUPAC name is 5-(3-chloro-1,2-dihydroxypropyl)-2-nitrobenzaldehyde.

Molecular Properties

Compound Name5-(3-chloro-1,2-dihydroxypropyl)-2-nitrobenzaldehyde
PubChem CID171862741
Molecular FormulaC10H10ClNO5
Molecular Weight259.64 g/mol
Exact Mass259.02
IUPAC Name5-(3-chloro-1,2-dihydroxypropyl)-2-nitrobenzaldehyde
SMILESO=Cc1cc(C(O)C(O)CCl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10ClNO5/c11-4-9(14)10(15)6-1-2-8(12(16)17)7(3-6)5-13/h1-3,5,9-10,14-15H,4H2
InChIKeyLABCQPZXFXPBHM-UHFFFAOYSA-N
XLogP1.04
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.64
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-(1,2-dihydroxy-4-sulfanylbutyl)-2-nitrobenzaldehyde
CID 171874800
4-(3-formyl-4-nitrophenyl)-3,4-dihydroxybutanoic acid
CID 171878383
4-(3-chloro-1,2-dihydroxypropyl)-2-methylbenzaldehyde
CID 171861974
2-chloro-5-(1,2,3-trihydroxypropyl)benzaldehyde
CID 170817757
5-(3-bromo-1,2-dihydroxypropyl)-2-chlorobenzaldehyde
CID 171859881
3-bromo-1-(3-hydroxy-4-nitrophenyl)propane-1,2-diol
CID 171860481
5-(3-chloroprop-1-enyl)-2-nitrobenzaldehyde
CID 169477966
3-chloro-1-(4-chloro-2-nitrophenyl)propane-1,2-diol
CID 171862476
4-(3-formyl-4-hydroxy-5-nitrophenyl)-3,4-dihydroxybutanenitrile
CID 171901883
1-(4-amino-3-nitrophenyl)-4-chlorobutane-1,2-diol
CID 171894192
3-chloro-1-(2-fluoro-3-nitrophenyl)propane-1,2-diol
CID 171862483
3-chloro-1-(4-fluoro-2-nitrophenyl)propane-1,2-diol
CID 171862478

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-1,2-dihydroxypropyl)-2-nitrobenzaldehyde?
The IUPAC name of 5-(3-chloro-1,2-dihydroxypropyl)-2-nitrobenzaldehyde (CID 171862741) is 5-(3-chloro-1,2-dihydroxypropyl)-2-nitrobenzaldehyde.
What is the SMILES notation for 5-(3-chloro-1,2-dihydroxypropyl)-2-nitrobenzaldehyde?
The canonical SMILES for 5-(3-chloro-1,2-dihydroxypropyl)-2-nitrobenzaldehyde is O=Cc1cc(C(O)C(O)CCl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(3-chloro-1,2-dihydroxypropyl)-2-nitrobenzaldehyde?
The InChIKey is LABCQPZXFXPBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO5/c11-4-9(14)10(15)6-1-2-8(12(16)17)7(3-6)5-13/h1-3,5,9-10,14-15H,4H2.
What are the key properties of 5-(3-chloro-1,2-dihydroxypropyl)-2-nitrobenzaldehyde?
5-(3-chloro-1,2-dihydroxypropyl)-2-nitrobenzaldehyde has a molecular weight of 259.64 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-1,2-dihydroxypropyl)-2-nitrobenzaldehyde is sourced from PubChem (CID 171862741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).