(4-nitrophenyl) 7-aminoheptanoate

C13H18N2O4 — CID 131862790

IUPAC(4-nitrophenyl) 7-aminoheptanoate
SMILESNCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O4/c14-10-4-2-1-3-5-13(16)19-12-8-6-11(7-9-12)15(17)18/h6-9H,1-5,10,14H2
InChIKeyLPJBZFSNXKQBJO-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.41
Rot. Bonds8

About (4-nitrophenyl) 7-aminoheptanoate

(4-nitrophenyl) 7-aminoheptanoate (PubChem CID 131862790) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is (4-nitrophenyl) 7-aminoheptanoate.

Molecular Properties

Compound Name(4-nitrophenyl) 7-aminoheptanoate
PubChem CID131862790
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name(4-nitrophenyl) 7-aminoheptanoate
SMILESNCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O4/c14-10-4-2-1-3-5-13(16)19-12-8-6-11(7-9-12)15(17)18/h6-9H,1-5,10,14H2
InChIKeyLPJBZFSNXKQBJO-UHFFFAOYSA-N
XLogP2.41
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

bis(4-nitrophenyl) hexanedioate;ethanamine;ethane
CID 145050607
(4-nitrophenyl) hexacosanoate
CID 10907416
(4-nitrophenyl) 6-nitrooxyhexanoate
CID 118913821
(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate
CID 14661644
bis(4-nitrophenyl) decanedioate;3-nitroprop-1-ene
CID 145459160
[4-[(4-nitrophenyl)diazenyl]phenyl] 6-bromohexanoate
CID 100914903
methane;6-(4-nitrophenoxy)hexanoyl chloride;(4-nitrophenyl) 6-(4-nitrophenoxy)hexanoate
CID 157292792
phenyl 6-aminohexanoate
CID 67610552
1-O-(3-methylbut-2-enyl) 5-O-(4-nitrophenyl) pentanedioate
CID 91695100
(4-nitrophenyl) pent-4-ynoate
CID 59471197
methyl 10-(4-nitrophenoxy)decanoate
CID 100972359
ethyl-dimethyl-[4-(4-nitrophenoxy)-4-oxobutyl]azanium
CID 176852109

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 7-aminoheptanoate?
The IUPAC name of (4-nitrophenyl) 7-aminoheptanoate (CID 131862790) is (4-nitrophenyl) 7-aminoheptanoate.
What is the SMILES notation for (4-nitrophenyl) 7-aminoheptanoate?
The canonical SMILES for (4-nitrophenyl) 7-aminoheptanoate is NCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 7-aminoheptanoate?
The InChIKey is LPJBZFSNXKQBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c14-10-4-2-1-3-5-13(16)19-12-8-6-11(7-9-12)15(17)18/h6-9H,1-5,10,14H2.
What are the key properties of (4-nitrophenyl) 7-aminoheptanoate?
(4-nitrophenyl) 7-aminoheptanoate has a molecular weight of 266.30 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 7-aminoheptanoate is sourced from PubChem (CID 131862790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).