N-[(3R)-hex-1-yn-3-yl]-3-methoxy-4-nitrobenzamide

C14H16N2O4 — CID 124680961

IUPACN-[(3R)-hex-1-yn-3-yl]-3-methoxy-4-nitrobenzamide
SMILESC#C[C@@H](CCC)NC(=O)c1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C14H16N2O4/c1-4-6-11(5-2)15-14(17)10-7-8-12(16(18)19)13(9-10)20-3/h2,7-9,11H,4,6H2,1,3H3,(H,15,17)/t11-/m0/s1
InChIKeyPEBIEGOUUIBJNF-NSHDSACASA-N
MW276.29 g/mol
LogP2.14
Rot. Bonds6

About N-[(3R)-hex-1-yn-3-yl]-3-methoxy-4-nitrobenzamide

N-[(3R)-hex-1-yn-3-yl]-3-methoxy-4-nitrobenzamide (PubChem CID 124680961) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is N-[(3R)-hex-1-yn-3-yl]-3-methoxy-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(3R)-hex-1-yn-3-yl]-3-methoxy-4-nitrobenzamide
PubChem CID124680961
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC NameN-[(3R)-hex-1-yn-3-yl]-3-methoxy-4-nitrobenzamide
SMILESC#C[C@@H](CCC)NC(=O)c1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C14H16N2O4/c1-4-6-11(5-2)15-14(17)10-7-8-12(16(18)19)13(9-10)20-3/h2,7-9,11H,4,6H2,1,3H3,(H,15,17)/t11-/m0/s1
InChIKeyPEBIEGOUUIBJNF-NSHDSACASA-N
XLogP2.14
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(3R)-hex-1-yn-3-yl]-3-methoxy-4-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-methoxy-4-nitrobenzoyl)amino]pentanoic acid
CID 83767973
N-(1-chloropropan-2-yl)-3-methoxy-4-nitrobenzamide
CID 104784784
2-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid
CID 83767983
N-(1-hydroxy-3-methylbutan-2-yl)-3-methoxy-4-nitrobenzamide
CID 104783705
N-(1-bromo-4-methylpentan-3-yl)-3-methoxy-4-nitrobenzamide
CID 106355322
3-methyl-4-nitro-N-pent-1-yn-3-ylbenzamide
CID 103579207
N-hex-5-ynyl-3-methoxy-4-nitrobenzamide
CID 103757993
N-(1-chloro-3-methoxypropan-2-yl)-3-methoxy-4-nitrobenzamide
CID 106183180
N-cyano-3-methoxy-4-nitrobenzamide
CID 104783612
N-(1-amino-4-methylpentan-2-yl)-3-methoxy-4-nitrobenzamide
CID 115737402
4-amino-3-methoxy-N-pent-1-yn-3-ylbenzamide
CID 114160322
2-[(3-methoxy-4-nitrobenzoyl)amino]pent-4-enoic acid
CID 104783331

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-hex-1-yn-3-yl]-3-methoxy-4-nitrobenzamide?
The IUPAC name of N-[(3R)-hex-1-yn-3-yl]-3-methoxy-4-nitrobenzamide (CID 124680961) is N-[(3R)-hex-1-yn-3-yl]-3-methoxy-4-nitrobenzamide.
What is the SMILES notation for N-[(3R)-hex-1-yn-3-yl]-3-methoxy-4-nitrobenzamide?
The canonical SMILES for N-[(3R)-hex-1-yn-3-yl]-3-methoxy-4-nitrobenzamide is C#C[C@@H](CCC)NC(=O)c1ccc([N+](=O)[O-])c(OC)c1.
What is the InChIKey of N-[(3R)-hex-1-yn-3-yl]-3-methoxy-4-nitrobenzamide?
The InChIKey is PEBIEGOUUIBJNF-NSHDSACASA-N. The full InChI is InChI=1S/C14H16N2O4/c1-4-6-11(5-2)15-14(17)10-7-8-12(16(18)19)13(9-10)20-3/h2,7-9,11H,4,6H2,1,3H3,(H,15,17)/t11-/m0/s1.
What are the key properties of N-[(3R)-hex-1-yn-3-yl]-3-methoxy-4-nitrobenzamide?
N-[(3R)-hex-1-yn-3-yl]-3-methoxy-4-nitrobenzamide has a molecular weight of 276.29 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-hex-1-yn-3-yl]-3-methoxy-4-nitrobenzamide is sourced from PubChem (CID 124680961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).