6-[(2-nitrophenyl)methoxycarbonylamino]hexanoic acid

C14H18N2O6 — CID 175958630

IUPAC6-[(2-nitrophenyl)methoxycarbonylamino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O6/c17-13(18)8-2-1-5-9-15-14(19)22-10-11-6-3-4-7-12(11)16(20)21/h3-4,6-7H,1-2,5,8-10H2,(H,15,19)(H,17,18)
InChIKeyVXDJIOWYTUBFAT-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.47
Rot. Bonds9

About 6-[(2-nitrophenyl)methoxycarbonylamino]hexanoic acid

6-[(2-nitrophenyl)methoxycarbonylamino]hexanoic acid (PubChem CID 175958630) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is 6-[(2-nitrophenyl)methoxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name6-[(2-nitrophenyl)methoxycarbonylamino]hexanoic acid
PubChem CID175958630
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Name6-[(2-nitrophenyl)methoxycarbonylamino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O6/c17-13(18)8-2-1-5-9-15-14(19)22-10-11-6-3-4-7-12(11)16(20)21/h3-4,6-7H,1-2,5,8-10H2,(H,15,19)(H,17,18)
InChIKeyVXDJIOWYTUBFAT-UHFFFAOYSA-N
XLogP2.47
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.47
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid
CID 166021267
8-[(2-nitrophenyl)carbamoylamino]octanoic acid
CID 15858542
(2-nitrophenyl)methyl N-[2-(1H-indol-3-yl)ethyl]carbamate
CID 24807702
(2-nitrophenyl)methyl carbamate
CID 21490181
6-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoic acid
CID 155369198
4-[(2-nitrophenyl)methylsulfonylamino]butanoic acid
CID 62021246
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
(2-nitrophenyl)methyl 2-phenylacetate
CID 2752985
4-oxo-4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoic acid
CID 129041037
3-oxo-8-(phenylmethoxycarbonylamino)octanoic acid
CID 22149896
sodium 6-(phenylmethoxycarbonylamino)hexanoate
CID 102088654

Frequently Asked Questions

What is the IUPAC name of 6-[(2-nitrophenyl)methoxycarbonylamino]hexanoic acid?
The IUPAC name of 6-[(2-nitrophenyl)methoxycarbonylamino]hexanoic acid (CID 175958630) is 6-[(2-nitrophenyl)methoxycarbonylamino]hexanoic acid.
What is the SMILES notation for 6-[(2-nitrophenyl)methoxycarbonylamino]hexanoic acid?
The canonical SMILES for 6-[(2-nitrophenyl)methoxycarbonylamino]hexanoic acid is O=C(O)CCCCCNC(=O)OCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 6-[(2-nitrophenyl)methoxycarbonylamino]hexanoic acid?
The InChIKey is VXDJIOWYTUBFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6/c17-13(18)8-2-1-5-9-15-14(19)22-10-11-6-3-4-7-12(11)16(20)21/h3-4,6-7H,1-2,5,8-10H2,(H,15,19)(H,17,18).
What are the key properties of 6-[(2-nitrophenyl)methoxycarbonylamino]hexanoic acid?
6-[(2-nitrophenyl)methoxycarbonylamino]hexanoic acid has a molecular weight of 310.31 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-nitrophenyl)methoxycarbonylamino]hexanoic acid is sourced from PubChem (CID 175958630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).