3,4-dichloro-5-nitro-N-pent-4-ynylbenzamide

C12H10Cl2N2O3 — CID 103714368

IUPAC3,4-dichloro-5-nitro-N-pent-4-ynylbenzamide
SMILESC#CCCCNC(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H10Cl2N2O3/c1-2-3-4-5-15-12(17)8-6-9(13)11(14)10(7-8)16(18)19/h1,6-7H,3-5H2,(H,15,17)
InChIKeyUQZFFAGQIZCVNS-UHFFFAOYSA-N
MW301.13 g/mol
LogP3.04
Rot. Bonds5

About 3,4-dichloro-5-nitro-N-pent-4-ynylbenzamide

3,4-dichloro-5-nitro-N-pent-4-ynylbenzamide (PubChem CID 103714368) has the molecular formula C12H10Cl2N2O3 and a molecular weight of 301.13 g/mol. Its IUPAC name is 3,4-dichloro-5-nitro-N-pent-4-ynylbenzamide.

Molecular Properties

Compound Name3,4-dichloro-5-nitro-N-pent-4-ynylbenzamide
PubChem CID103714368
Molecular FormulaC12H10Cl2N2O3
Molecular Weight301.13 g/mol
Exact Mass300.01
IUPAC Name3,4-dichloro-5-nitro-N-pent-4-ynylbenzamide
SMILESC#CCCCNC(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H10Cl2N2O3/c1-2-3-4-5-15-12(17)8-6-9(13)11(14)10(7-8)16(18)19/h1,6-7H,3-5H2,(H,15,17)
InChIKeyUQZFFAGQIZCVNS-UHFFFAOYSA-N
XLogP3.04
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.13
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3,4-dichloro-N-(4-methylpentyl)-5-nitrobenzamide
CID 60740943
3-chloro-N-hex-5-ynyl-4-nitrobenzamide
CID 103873331
3,4-dichloro-N-(5-methylhexyl)-5-nitrobenzamide
CID 115325232
3-amino-4,5-dichloro-N-hex-5-ynylbenzamide
CID 106208113
2,3-dichloro-N-hex-5-ynyl-5-nitrobenzamide
CID 106211244
N-(2-amino-2-oxoethyl)-3,4-dichloro-5-nitrobenzamide
CID 43216293
4-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide
CID 10517565
3-fluoro-4-nitro-N-pent-4-ynylbenzamide
CID 103708940
3,4-dichloro-N-methyl-5-nitrobenzamide
CID 43215307
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
3,4-dichloro-N-[(3-methyloxetan-3-yl)methyl]-5-nitrobenzamide
CID 78956967
N-(2-but-3-enoxyethyl)-3,4-dichloro-5-nitrobenzamide
CID 103857603

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-5-nitro-N-pent-4-ynylbenzamide?
The IUPAC name of 3,4-dichloro-5-nitro-N-pent-4-ynylbenzamide (CID 103714368) is 3,4-dichloro-5-nitro-N-pent-4-ynylbenzamide.
What is the SMILES notation for 3,4-dichloro-5-nitro-N-pent-4-ynylbenzamide?
The canonical SMILES for 3,4-dichloro-5-nitro-N-pent-4-ynylbenzamide is C#CCCCNC(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 3,4-dichloro-5-nitro-N-pent-4-ynylbenzamide?
The InChIKey is UQZFFAGQIZCVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O3/c1-2-3-4-5-15-12(17)8-6-9(13)11(14)10(7-8)16(18)19/h1,6-7H,3-5H2,(H,15,17).
What are the key properties of 3,4-dichloro-5-nitro-N-pent-4-ynylbenzamide?
3,4-dichloro-5-nitro-N-pent-4-ynylbenzamide has a molecular weight of 301.13 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-5-nitro-N-pent-4-ynylbenzamide is sourced from PubChem (CID 103714368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).