N,N-di(butan-2-yl)-2-chloro-5-nitrobenzamide

C15H21ClN2O3 — CID 4526092

IUPACN,N-di(butan-2-yl)-2-chloro-5-nitrobenzamide
SMILESCCC(C)N(C(=O)c1cc([N+](=O)[O-])ccc1Cl)C(C)CC
InChIInChI=1S/C15H21ClN2O3/c1-5-10(3)17(11(4)6-2)15(19)13-9-12(18(20)21)7-8-14(13)16/h7-11H,5-6H2,1-4H3
InChIKeyDXFNAMTUXSDKEW-UHFFFAOYSA-N
MW312.80 g/mol
LogP4.29
Rot. Bonds6

About N,N-di(butan-2-yl)-2-chloro-5-nitrobenzamide

N,N-di(butan-2-yl)-2-chloro-5-nitrobenzamide (PubChem CID 4526092) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is N,N-di(butan-2-yl)-2-chloro-5-nitrobenzamide.

Molecular Properties

Compound NameN,N-di(butan-2-yl)-2-chloro-5-nitrobenzamide
PubChem CID4526092
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC NameN,N-di(butan-2-yl)-2-chloro-5-nitrobenzamide
SMILESCCC(C)N(C(=O)c1cc([N+](=O)[O-])ccc1Cl)C(C)CC
InChIInChI=1S/C15H21ClN2O3/c1-5-10(3)17(11(4)6-2)15(19)13-9-12(18(20)21)7-8-14(13)16/h7-11H,5-6H2,1-4H3
InChIKeyDXFNAMTUXSDKEW-UHFFFAOYSA-N
XLogP4.29
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 54.29
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'}

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Related Compounds

2-[butan-2-yl-(2-chloro-5-nitrobenzoyl)amino]acetic acid
CID 60828418
2-chloro-N-ethyl-N-methyl-5-nitrobenzamide
CID 43243488
N,N-bis[(2R)-butan-2-yl]-4-nitrobenzamide
CID 844902
butan-2-yl 2-chloro-5-nitrobenzoate
CID 63841314
N-[(2R)-butan-2-yl]-2-chloro-5-nitrobenzamide
CID 40537964
2-chloro-N-cyclopropyl-N-(3-methylbutyl)-5-nitrobenzamide
CID 60732997
2-chloro-N-cyclohexyl-N-ethyl-5-nitrobenzamide
CID 43081835
2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide
CID 60747371
N,N-bis(2-amino-2-oxoethyl)-2-chloro-5-nitrobenzamide
CID 62923761
N-(azetidin-3-yl)-2-chloro-N-methyl-5-nitrobenzamide
CID 66185472
N-butan-2-yl-2,3-dichloro-N-methyl-5-nitrobenzamide
CID 107187433
2-chloro-N-ethyl-N-(2-methylbutyl)-4-nitrobenzamide
CID 79480486

Frequently Asked Questions

What is the IUPAC name of N,N-di(butan-2-yl)-2-chloro-5-nitrobenzamide?
The IUPAC name of N,N-di(butan-2-yl)-2-chloro-5-nitrobenzamide (CID 4526092) is N,N-di(butan-2-yl)-2-chloro-5-nitrobenzamide.
What is the SMILES notation for N,N-di(butan-2-yl)-2-chloro-5-nitrobenzamide?
The canonical SMILES for N,N-di(butan-2-yl)-2-chloro-5-nitrobenzamide is CCC(C)N(C(=O)c1cc([N+](=O)[O-])ccc1Cl)C(C)CC.
What is the InChIKey of N,N-di(butan-2-yl)-2-chloro-5-nitrobenzamide?
The InChIKey is DXFNAMTUXSDKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-5-10(3)17(11(4)6-2)15(19)13-9-12(18(20)21)7-8-14(13)16/h7-11H,5-6H2,1-4H3.
What are the key properties of N,N-di(butan-2-yl)-2-chloro-5-nitrobenzamide?
N,N-di(butan-2-yl)-2-chloro-5-nitrobenzamide has a molecular weight of 312.80 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-di(butan-2-yl)-2-chloro-5-nitrobenzamide is sourced from PubChem (CID 4526092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).