3,4-dichloro-N-(cyclopropylmethyl)-5-nitro-N-prop-2-ynylbenzamide

C14H12Cl2N2O3 — CID 115532732

IUPAC3,4-dichloro-N-(cyclopropylmethyl)-5-nitro-N-prop-2-ynylbenzamide
SMILESC#CCN(CC1CC1)C(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12Cl2N2O3/c1-2-5-17(8-9-3-4-9)14(19)10-6-11(15)13(16)12(7-10)18(20)21/h1,6-7,9H,3-5,8H2
InChIKeySIOUUZAXQDVAHI-UHFFFAOYSA-N
MW327.17 g/mol
LogP3.39
Rot. Bonds5

About 3,4-dichloro-N-(cyclopropylmethyl)-5-nitro-N-prop-2-ynylbenzamide

3,4-dichloro-N-(cyclopropylmethyl)-5-nitro-N-prop-2-ynylbenzamide (PubChem CID 115532732) has the molecular formula C14H12Cl2N2O3 and a molecular weight of 327.17 g/mol. Its IUPAC name is 3,4-dichloro-N-(cyclopropylmethyl)-5-nitro-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name3,4-dichloro-N-(cyclopropylmethyl)-5-nitro-N-prop-2-ynylbenzamide
PubChem CID115532732
Molecular FormulaC14H12Cl2N2O3
Molecular Weight327.17 g/mol
Exact Mass326.02
IUPAC Name3,4-dichloro-N-(cyclopropylmethyl)-5-nitro-N-prop-2-ynylbenzamide
SMILESC#CCN(CC1CC1)C(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12Cl2N2O3/c1-2-5-17(8-9-3-4-9)14(19)10-6-11(15)13(16)12(7-10)18(20)21/h1,6-7,9H,3-5,8H2
InChIKeySIOUUZAXQDVAHI-UHFFFAOYSA-N
XLogP3.39
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

3,4-dichloro-N-(cyclobutylmethyl)-N-methyl-5-nitrobenzamide
CID 62862378
4-chloro-N-(cyclopropylmethyl)-N-prop-2-ynylbenzamide
CID 115532633
N-(cyclopropylmethyl)-3,5-dimethyl-N-prop-2-ynylbenzamide
CID 115532487
N-(cyclopropylmethyl)-2-methyl-3-nitro-N-prop-2-ynylbenzamide
CID 115532484
4-amino-3-chloro-N-(cyclobutylmethyl)-N-ethyl-5-nitrobenzamide
CID 107401352
3,4-dichloro-N-cyclobutyl-N-methyl-5-nitrobenzamide
CID 115649173
2-nitro-1-N,1-N,4-N,4-N-tetrakis(prop-2-ynyl)benzene-1,4-dicarboxamide
CID 134117537
3,4-dichloro-N-cyclopentyl-N-methyl-5-nitrobenzamide
CID 43216446
2-chloro-N-(cyclopropylmethyl)-N-prop-2-ynyl-5-sulfanylbenzamide
CID 107033410
4-amino-3-chloro-N-(cyclopropylmethyl)-N-methyl-5-nitrobenzamide
CID 55041700
N-(cyclopropylmethyl)-5-nitro-N-prop-2-ynylfuran-2-carboxamide
CID 113330101
3,4-dichloro-5-nitro-N-pent-4-ynylbenzamide
CID 103714368

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-(cyclopropylmethyl)-5-nitro-N-prop-2-ynylbenzamide?
The IUPAC name of 3,4-dichloro-N-(cyclopropylmethyl)-5-nitro-N-prop-2-ynylbenzamide (CID 115532732) is 3,4-dichloro-N-(cyclopropylmethyl)-5-nitro-N-prop-2-ynylbenzamide.
What is the SMILES notation for 3,4-dichloro-N-(cyclopropylmethyl)-5-nitro-N-prop-2-ynylbenzamide?
The canonical SMILES for 3,4-dichloro-N-(cyclopropylmethyl)-5-nitro-N-prop-2-ynylbenzamide is C#CCN(CC1CC1)C(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 3,4-dichloro-N-(cyclopropylmethyl)-5-nitro-N-prop-2-ynylbenzamide?
The InChIKey is SIOUUZAXQDVAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O3/c1-2-5-17(8-9-3-4-9)14(19)10-6-11(15)13(16)12(7-10)18(20)21/h1,6-7,9H,3-5,8H2.
What are the key properties of 3,4-dichloro-N-(cyclopropylmethyl)-5-nitro-N-prop-2-ynylbenzamide?
3,4-dichloro-N-(cyclopropylmethyl)-5-nitro-N-prop-2-ynylbenzamide has a molecular weight of 327.17 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-(cyclopropylmethyl)-5-nitro-N-prop-2-ynylbenzamide is sourced from PubChem (CID 115532732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).