8-methyl-3-nitrobenzo[b][1]benzothiepine-6-carboxylic acid

C16H11NO4S — CID 134915576

IUPAC8-methyl-3-nitrobenzo[b][1]benzothiepine-6-carboxylic acid
SMILESCc1ccc2c(c1)C(C(=O)O)=Cc1cc([N+](=O)[O-])ccc1S2
InChIInChI=1S/C16H11NO4S/c1-9-2-4-15-12(6-9)13(16(18)19)8-10-7-11(17(20)21)3-5-14(10)22-15/h2-8H,1H3,(H,18,19)
InChIKeySPWPGYJSNRPXJD-UHFFFAOYSA-N
MW313.33 g/mol
LogP3.99
Rot. Bonds2

About 8-methyl-3-nitrobenzo[b][1]benzothiepine-6-carboxylic acid

8-methyl-3-nitrobenzo[b][1]benzothiepine-6-carboxylic acid (PubChem CID 134915576) has the molecular formula C16H11NO4S and a molecular weight of 313.33 g/mol. Its IUPAC name is 8-methyl-3-nitrobenzo[b][1]benzothiepine-6-carboxylic acid.

Molecular Properties

Compound Name8-methyl-3-nitrobenzo[b][1]benzothiepine-6-carboxylic acid
PubChem CID134915576
Molecular FormulaC16H11NO4S
Molecular Weight313.33 g/mol
Exact Mass313.04
IUPAC Name8-methyl-3-nitrobenzo[b][1]benzothiepine-6-carboxylic acid
SMILESCc1ccc2c(c1)C(C(=O)O)=Cc1cc([N+](=O)[O-])ccc1S2
InChIInChI=1S/C16H11NO4S/c1-9-2-4-15-12(6-9)13(16(18)19)8-10-7-11(17(20)21)3-5-14(10)22-15/h2-8H,1H3,(H,18,19)
InChIKeySPWPGYJSNRPXJD-UHFFFAOYSA-N
XLogP3.99
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.99
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': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[(2-Nitrophenyl)sulfanyl]benzoic acid
CID 376978
4-[(4-Methylphenyl)sulfanyl]-3-nitrobenzoic acid
CID 706203
2-Propenoic acid, 3-[2-[(4-methylphenyl)thio]-5-nitrophenyl]-
CID 5910939
2-[4-(2,4-Dimethylphenyl)sulfanyl-3-nitrobenzoyl]benzoic acid
CID 45318659
5-Nitro-2-(phenylthio)benzoic acid
CID 238950
2-(Methylthio)-5-nitrobenzoic acid
CID 23499961
2-[2-(3-Nitrophenyl)-2-oxoethyl]sulfanylbenzoic acid
CID 2807541
2-(2-Carboxyphenyl)sulfanyl-5-nitrobenzoic acid
CID 2824961
4-(((4-Nitrophenyl)thio)methyl)benzoic acid
CID 366614
2-{[2-Nitro-4-(trifluoromethyl)phenyl]sulfanyl}benzoic acid
CID 2225590
2-((Carboxymethyl)thio)-5-nitrobenzoic acid
CID 3015315
4-((4-Nitrophenyl)sulfanyl)benzoic acid
CID 12572244

Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-nitrobenzo[b][1]benzothiepine-6-carboxylic acid?
The IUPAC name of 8-methyl-3-nitrobenzo[b][1]benzothiepine-6-carboxylic acid (CID 134915576) is 8-methyl-3-nitrobenzo[b][1]benzothiepine-6-carboxylic acid.
What is the SMILES notation for 8-methyl-3-nitrobenzo[b][1]benzothiepine-6-carboxylic acid?
The canonical SMILES for 8-methyl-3-nitrobenzo[b][1]benzothiepine-6-carboxylic acid is Cc1ccc2c(c1)C(C(=O)O)=Cc1cc([N+](=O)[O-])ccc1S2.
What is the InChIKey of 8-methyl-3-nitrobenzo[b][1]benzothiepine-6-carboxylic acid?
The InChIKey is SPWPGYJSNRPXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4S/c1-9-2-4-15-12(6-9)13(16(18)19)8-10-7-11(17(20)21)3-5-14(10)22-15/h2-8H,1H3,(H,18,19).
What are the key properties of 8-methyl-3-nitrobenzo[b][1]benzothiepine-6-carboxylic acid?
8-methyl-3-nitrobenzo[b][1]benzothiepine-6-carboxylic acid has a molecular weight of 313.33 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-nitrobenzo[b][1]benzothiepine-6-carboxylic acid is sourced from PubChem (CID 134915576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).