2-(3-cyclopentyl-2-hydroxypropoxy)-5-nitrobenzaldehyde

C15H19NO5 — CID 103158645

IUPAC2-(3-cyclopentyl-2-hydroxypropoxy)-5-nitrobenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1OCC(O)CC1CCCC1
InChIInChI=1S/C15H19NO5/c17-9-12-8-13(16(19)20)5-6-15(12)21-10-14(18)7-11-3-1-2-4-11/h5-6,8-9,11,14,18H,1-4,7,10H2
InChIKeyMMYDQDHYYLQVOR-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.73
Rot. Bonds7

About 2-(3-cyclopentyl-2-hydroxypropoxy)-5-nitrobenzaldehyde

2-(3-cyclopentyl-2-hydroxypropoxy)-5-nitrobenzaldehyde (PubChem CID 103158645) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-(3-cyclopentyl-2-hydroxypropoxy)-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-(3-cyclopentyl-2-hydroxypropoxy)-5-nitrobenzaldehyde
PubChem CID103158645
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name2-(3-cyclopentyl-2-hydroxypropoxy)-5-nitrobenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1OCC(O)CC1CCCC1
InChIInChI=1S/C15H19NO5/c17-9-12-8-13(16(19)20)5-6-15(12)21-10-14(18)7-11-3-1-2-4-11/h5-6,8-9,11,14,18H,1-4,7,10H2
InChIKeyMMYDQDHYYLQVOR-UHFFFAOYSA-N
XLogP2.73
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-(2-hydroxypropoxy)-5-nitrobenzaldehyde
CID 60884121
2-(2-bromoethoxy)-5-nitrobenzaldehyde
CID 14050433
N-[(1S)-1-cyclopropylethyl]-2-(2-formyl-4-nitrophenoxy)acetamide
CID 8808925
1-cyclopentyl-3-(2-fluoro-5-methyl-4-nitrophenoxy)propan-2-ol
CID 103160727
4-(2-formyl-4-nitrophenoxy)butanenitrile
CID 43471249
1,2-bis(cyclobutylmethoxy)-4-nitrobenzene
CID 125465351
3-[(2S)-3-cyclopentyl-2-hydroxypropyl]-6-nitroquinazolin-4-one
CID 99792512
2-decoxy-5-nitrobenzaldehyde
CID 25058968
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-formyl-4-nitrophenoxy)acetamide
CID 11925852
methyl 3-(2-formyl-4-nitrophenoxy)propanoate
CID 63950739
2-[cyclobutylmethyl(methyl)amino]-5-nitrobenzaldehyde
CID 62860800
5-nitro-2-(2,2,3,3-tetrafluoropropoxy)benzaldehyde
CID 29004907

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopentyl-2-hydroxypropoxy)-5-nitrobenzaldehyde?
The IUPAC name of 2-(3-cyclopentyl-2-hydroxypropoxy)-5-nitrobenzaldehyde (CID 103158645) is 2-(3-cyclopentyl-2-hydroxypropoxy)-5-nitrobenzaldehyde.
What is the SMILES notation for 2-(3-cyclopentyl-2-hydroxypropoxy)-5-nitrobenzaldehyde?
The canonical SMILES for 2-(3-cyclopentyl-2-hydroxypropoxy)-5-nitrobenzaldehyde is O=Cc1cc([N+](=O)[O-])ccc1OCC(O)CC1CCCC1.
What is the InChIKey of 2-(3-cyclopentyl-2-hydroxypropoxy)-5-nitrobenzaldehyde?
The InChIKey is MMYDQDHYYLQVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c17-9-12-8-13(16(19)20)5-6-15(12)21-10-14(18)7-11-3-1-2-4-11/h5-6,8-9,11,14,18H,1-4,7,10H2.
What are the key properties of 2-(3-cyclopentyl-2-hydroxypropoxy)-5-nitrobenzaldehyde?
2-(3-cyclopentyl-2-hydroxypropoxy)-5-nitrobenzaldehyde has a molecular weight of 293.32 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopentyl-2-hydroxypropoxy)-5-nitrobenzaldehyde is sourced from PubChem (CID 103158645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).