pentyl 2-nitropropanoate

C8H15NO4 — CID 91619014

IUPACpentyl 2-nitropropanoate
SMILESCCCCCOC(=O)C(C)[N+](=O)[O-]
InChIInChI=1S/C8H15NO4/c1-3-4-5-6-13-8(10)7(2)9(11)12/h7H,3-6H2,1-2H3
InChIKeyBPWHJBKYVZPPOK-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.38
Rot. Bonds6

About pentyl 2-nitropropanoate

pentyl 2-nitropropanoate (PubChem CID 91619014) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is pentyl 2-nitropropanoate.

Molecular Properties

Compound Namepentyl 2-nitropropanoate
PubChem CID91619014
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Namepentyl 2-nitropropanoate
SMILESCCCCCOC(=O)C(C)[N+](=O)[O-]
InChIInChI=1S/C8H15NO4/c1-3-4-5-6-13-8(10)7(2)9(11)12/h7H,3-6H2,1-2H3
InChIKeyBPWHJBKYVZPPOK-UHFFFAOYSA-N
XLogP1.38
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

pentyl (2R,5R)-2-methyl-5-nitrohexanoate
CID 94036649
heptyl 2-aminopropanoate
CID 14657662
heptadecyl (2S)-2-aminopropanoate
CID 122384608
pentyl (2S)-2-amino-3-methylbutanoate
CID 61302518
dodecyl (2R)-2-aminopropanoate;hydrochloride
CID 156902416
nonyl 2-chloropropanoate
CID 527519
octadecyl 2-hydroxypropanoate;zinc
CID 174699116
didodecyl (2S,3S)-2,3-dihydroxybutanedioate
CID 95239962
dipentyl 2,3-dichlorobutanedioate
CID 87640918
dihexyl 2,3-dihydroxybutanedioate
CID 13021195
2-nitrodecan-3-one
CID 13130340
2,3-dimethyl-4-oxo-4-pentoxybutanoic acid
CID 23514768

Frequently Asked Questions

What is the IUPAC name of pentyl 2-nitropropanoate?
The IUPAC name of pentyl 2-nitropropanoate (CID 91619014) is pentyl 2-nitropropanoate.
What is the SMILES notation for pentyl 2-nitropropanoate?
The canonical SMILES for pentyl 2-nitropropanoate is CCCCCOC(=O)C(C)[N+](=O)[O-].
What is the InChIKey of pentyl 2-nitropropanoate?
The InChIKey is BPWHJBKYVZPPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4/c1-3-4-5-6-13-8(10)7(2)9(11)12/h7H,3-6H2,1-2H3.
What are the key properties of pentyl 2-nitropropanoate?
pentyl 2-nitropropanoate has a molecular weight of 189.21 g/mol, XLogP of 1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-nitropropanoate is sourced from PubChem (CID 91619014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).