4-(carbamimidoylsulfanylmethyl)-3-nitrobenzoic acid;hydrobromide

C9H10BrN3O4S — CID 158370051

IUPAC4-(carbamimidoylsulfanylmethyl)-3-nitrobenzoic acid;hydrobromide
SMILESBr.[H]/N=C(\N)SCc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9N3O4S.BrH/c10-9(11)17-4-6-2-1-5(8(13)14)3-7(6)12(15)16;/h1-3H,4H2,(H3,10,11)(H,13,14);1H
InChIKeyWRTAISAZGNAFHK-UHFFFAOYSA-N
MW336.17 g/mol
LogP2.00
Rot. Bonds4

About 4-(carbamimidoylsulfanylmethyl)-3-nitrobenzoic acid;hydrobromide

4-(carbamimidoylsulfanylmethyl)-3-nitrobenzoic acid;hydrobromide (PubChem CID 158370051) has the molecular formula C9H10BrN3O4S and a molecular weight of 336.17 g/mol. Its IUPAC name is 4-(carbamimidoylsulfanylmethyl)-3-nitrobenzoic acid;hydrobromide.

Molecular Properties

Compound Name4-(carbamimidoylsulfanylmethyl)-3-nitrobenzoic acid;hydrobromide
PubChem CID158370051
Molecular FormulaC9H10BrN3O4S
Molecular Weight336.17 g/mol
Exact Mass334.96
IUPAC Name4-(carbamimidoylsulfanylmethyl)-3-nitrobenzoic acid;hydrobromide
SMILESBr.[H]/N=C(\N)SCc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9N3O4S.BrH/c10-9(11)17-4-6-2-1-5(8(13)14)3-7(6)12(15)16;/h1-3H,4H2,(H3,10,11)(H,13,14);1H
InChIKeyWRTAISAZGNAFHK-UHFFFAOYSA-N
XLogP2.00
TPSA130.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.17
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

4-(aminomethyl)-3-nitrobenzoic acid;hydrochloride
CID 146047931
3-nitro-4-prop-2-enylbenzoic acid
CID 118878034
(4-hydroxy-3-nitrophenyl)methyl carbamimidothioate
CID 3523091
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
(4-amino-3-nitrophenyl)methyl carbamimidothioate;hydrochloride
CID 134117528
3-nitro-4-(sulfomethyl)benzoic acid
CID 150507299
(2,4-dinitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83082492
3-nitro-4-pentylbenzoic acid
CID 70306199
[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenyl]sulfanyl-3-nitrophenyl]methyl carbamimidothioate;dihydrobromide
CID 69238113
3-nitro-4-(pyrrolidin-1-ylmethyl)benzoic acid
CID 21182684
4-(methylperoxymethyl)-3-nitrobenzoic acid
CID 89046759
4-ethyl-3-nitrobenzamide
CID 57169483

Frequently Asked Questions

What is the IUPAC name of 4-(carbamimidoylsulfanylmethyl)-3-nitrobenzoic acid;hydrobromide?
The IUPAC name of 4-(carbamimidoylsulfanylmethyl)-3-nitrobenzoic acid;hydrobromide (CID 158370051) is 4-(carbamimidoylsulfanylmethyl)-3-nitrobenzoic acid;hydrobromide.
What is the SMILES notation for 4-(carbamimidoylsulfanylmethyl)-3-nitrobenzoic acid;hydrobromide?
The canonical SMILES for 4-(carbamimidoylsulfanylmethyl)-3-nitrobenzoic acid;hydrobromide is Br.[H]/N=C(\N)SCc1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(carbamimidoylsulfanylmethyl)-3-nitrobenzoic acid;hydrobromide?
The InChIKey is WRTAISAZGNAFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O4S.BrH/c10-9(11)17-4-6-2-1-5(8(13)14)3-7(6)12(15)16;/h1-3H,4H2,(H3,10,11)(H,13,14);1H.
What are the key properties of 4-(carbamimidoylsulfanylmethyl)-3-nitrobenzoic acid;hydrobromide?
4-(carbamimidoylsulfanylmethyl)-3-nitrobenzoic acid;hydrobromide has a molecular weight of 336.17 g/mol, XLogP of 2.00, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(carbamimidoylsulfanylmethyl)-3-nitrobenzoic acid;hydrobromide is sourced from PubChem (CID 158370051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).