N-[3-(cyclopropylmethoxy)propyl]-2-hydroxy-3-nitrobenzamide

C14H18N2O5 — CID 103746319

IUPACN-[3-(cyclopropylmethoxy)propyl]-2-hydroxy-3-nitrobenzamide
SMILESO=C(NCCCOCC1CC1)c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C14H18N2O5/c17-13-11(3-1-4-12(13)16(19)20)14(18)15-7-2-8-21-9-10-5-6-10/h1,3-4,10,17H,2,5-9H2,(H,15,18)
InChIKeyKPNTZCMTSCSZDV-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.85
Rot. Bonds8

About N-[3-(cyclopropylmethoxy)propyl]-2-hydroxy-3-nitrobenzamide

N-[3-(cyclopropylmethoxy)propyl]-2-hydroxy-3-nitrobenzamide (PubChem CID 103746319) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is N-[3-(cyclopropylmethoxy)propyl]-2-hydroxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(cyclopropylmethoxy)propyl]-2-hydroxy-3-nitrobenzamide
PubChem CID103746319
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC NameN-[3-(cyclopropylmethoxy)propyl]-2-hydroxy-3-nitrobenzamide
SMILESO=C(NCCCOCC1CC1)c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C14H18N2O5/c17-13-11(3-1-4-12(13)16(19)20)14(18)15-7-2-8-21-9-10-5-6-10/h1,3-4,10,17H,2,5-9H2,(H,15,18)
InChIKeyKPNTZCMTSCSZDV-UHFFFAOYSA-N
XLogP1.85
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.85
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-chloro-N-[3-(cyclopropylmethoxy)propyl]-5-nitrobenzamide
CID 60668843
2-hydroxy-3-nitro-N-octylbenzamide
CID 107076295
N-[3-(cyclopropylmethoxy)propyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 51239867
N-(3-ethoxypropyl)-2-methyl-3-nitrobenzamide
CID 2172330
2-chloro-N-[3-(cyclopropylmethoxy)propyl]-3-nitropyridine-4-carboxamide
CID 64865933
N-[3-(cyclopropylmethoxy)propyl]-5-nitrofuran-2-carboxamide
CID 47117300
2-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide
CID 115931099
2-hydroxy-N-[(1-methylpiperidin-4-yl)methyl]-3-nitrobenzamide
CID 103800178
2-amino-N-(3-ethoxypropyl)-3-nitrobenzamide
CID 112696624
N-(3-methoxypropyl)-2-methyl-3-nitrobenzamide
CID 2223736
N-but-3-ynyl-2-hydroxy-3-nitrobenzamide
CID 113264555
N-(3-ethoxypropyl)-2-(ethylamino)-3-nitrobenzamide
CID 115936439

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclopropylmethoxy)propyl]-2-hydroxy-3-nitrobenzamide?
The IUPAC name of N-[3-(cyclopropylmethoxy)propyl]-2-hydroxy-3-nitrobenzamide (CID 103746319) is N-[3-(cyclopropylmethoxy)propyl]-2-hydroxy-3-nitrobenzamide.
What is the SMILES notation for N-[3-(cyclopropylmethoxy)propyl]-2-hydroxy-3-nitrobenzamide?
The canonical SMILES for N-[3-(cyclopropylmethoxy)propyl]-2-hydroxy-3-nitrobenzamide is O=C(NCCCOCC1CC1)c1cccc([N+](=O)[O-])c1O.
What is the InChIKey of N-[3-(cyclopropylmethoxy)propyl]-2-hydroxy-3-nitrobenzamide?
The InChIKey is KPNTZCMTSCSZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c17-13-11(3-1-4-12(13)16(19)20)14(18)15-7-2-8-21-9-10-5-6-10/h1,3-4,10,17H,2,5-9H2,(H,15,18).
What are the key properties of N-[3-(cyclopropylmethoxy)propyl]-2-hydroxy-3-nitrobenzamide?
N-[3-(cyclopropylmethoxy)propyl]-2-hydroxy-3-nitrobenzamide has a molecular weight of 294.31 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclopropylmethoxy)propyl]-2-hydroxy-3-nitrobenzamide is sourced from PubChem (CID 103746319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).