2-amino-3-chloro-N-(1,4-dioxan-2-ylmethyl)-5-nitrobenzamide

C12H14ClN3O5 — CID 107200159

IUPAC2-amino-3-chloro-N-(1,4-dioxan-2-ylmethyl)-5-nitrobenzamide
SMILESNc1c(Cl)cc([N+](=O)[O-])cc1C(=O)NCC1COCCO1
InChIInChI=1S/C12H14ClN3O5/c13-10-4-7(16(18)19)3-9(11(10)14)12(17)15-5-8-6-20-1-2-21-8/h3-4,8H,1-2,5-6,14H2,(H,15,17)
InChIKeyMFBQSAWLQZWTLH-UHFFFAOYSA-N
MW315.71 g/mol
LogP0.98
Rot. Bonds4

About 2-amino-3-chloro-N-(1,4-dioxan-2-ylmethyl)-5-nitrobenzamide

2-amino-3-chloro-N-(1,4-dioxan-2-ylmethyl)-5-nitrobenzamide (PubChem CID 107200159) has the molecular formula C12H14ClN3O5 and a molecular weight of 315.71 g/mol. Its IUPAC name is 2-amino-3-chloro-N-(1,4-dioxan-2-ylmethyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-amino-3-chloro-N-(1,4-dioxan-2-ylmethyl)-5-nitrobenzamide
PubChem CID107200159
Molecular FormulaC12H14ClN3O5
Molecular Weight315.71 g/mol
Exact Mass315.06
IUPAC Name2-amino-3-chloro-N-(1,4-dioxan-2-ylmethyl)-5-nitrobenzamide
SMILESNc1c(Cl)cc([N+](=O)[O-])cc1C(=O)NCC1COCCO1
InChIInChI=1S/C12H14ClN3O5/c13-10-4-7(16(18)19)3-9(11(10)14)12(17)15-5-8-6-20-1-2-21-8/h3-4,8H,1-2,5-6,14H2,(H,15,17)
InChIKeyMFBQSAWLQZWTLH-UHFFFAOYSA-N
XLogP0.98
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.71
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-(1,4-dioxan-2-ylmethyl)-4-nitrobenzamide
CID 47296658
2-amino-3-chloro-5-nitro-N-(oxolan-3-ylmethyl)benzamide
CID 107200453
4-amino-3-chloro-N-(1,4-dioxan-2-ylmethyl)-5-nitrobenzamide
CID 62159802
2,6-dichloro-N-(1,4-dioxan-2-ylmethyl)-4-nitroaniline
CID 104917235
2,3-dichloro-N-(morpholin-2-ylmethyl)-5-nitrobenzamide
CID 107192102
2-amino-3-chloro-N-(2-cyclobutylethyl)-5-nitrobenzamide
CID 107200833
2-amino-3-chloro-N-morpholin-4-yl-5-nitrobenzamide
CID 107200771
2-amino-3-chloro-N-methyl-5-nitrobenzamide
CID 107199890
4-chloro-N-(1,4-dioxan-2-ylmethyl)-2-hydroxybenzamide
CID 54908530
2-amino-3-chloro-N-cyclobutyl-5-nitrobenzamide
CID 107200431
2-amino-3-chloro-N-[2-(dimethylamino)propyl]-5-nitrobenzamide
CID 107200277
5-amino-2-(dimethylamino)-N-(1,4-dioxan-2-ylmethyl)benzamide
CID 61102161

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-chloro-N-(1,4-dioxan-2-ylmethyl)-5-nitrobenzamide?
The IUPAC name of 2-amino-3-chloro-N-(1,4-dioxan-2-ylmethyl)-5-nitrobenzamide (CID 107200159) is 2-amino-3-chloro-N-(1,4-dioxan-2-ylmethyl)-5-nitrobenzamide.
What is the SMILES notation for 2-amino-3-chloro-N-(1,4-dioxan-2-ylmethyl)-5-nitrobenzamide?
The canonical SMILES for 2-amino-3-chloro-N-(1,4-dioxan-2-ylmethyl)-5-nitrobenzamide is Nc1c(Cl)cc([N+](=O)[O-])cc1C(=O)NCC1COCCO1.
What is the InChIKey of 2-amino-3-chloro-N-(1,4-dioxan-2-ylmethyl)-5-nitrobenzamide?
The InChIKey is MFBQSAWLQZWTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O5/c13-10-4-7(16(18)19)3-9(11(10)14)12(17)15-5-8-6-20-1-2-21-8/h3-4,8H,1-2,5-6,14H2,(H,15,17).
What are the key properties of 2-amino-3-chloro-N-(1,4-dioxan-2-ylmethyl)-5-nitrobenzamide?
2-amino-3-chloro-N-(1,4-dioxan-2-ylmethyl)-5-nitrobenzamide has a molecular weight of 315.71 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-chloro-N-(1,4-dioxan-2-ylmethyl)-5-nitrobenzamide is sourced from PubChem (CID 107200159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).