N-[(9-ethylcarbazol-3-yl)methyl]-2-methoxy-5-nitroaniline;oxalic acid

C24H23N3O7 — CID 17367825

IUPACN-[(9-ethylcarbazol-3-yl)methyl]-2-methoxy-5-nitroaniline;oxalic acid
SMILESCCn1c2ccccc2c2cc(CNc3cc([N+](=O)[O-])ccc3OC)ccc21.O=C(O)C(=O)O
InChIInChI=1S/C22H21N3O3.C2H2O4/c1-3-24-20-7-5-4-6-17(20)18-12-15(8-10-21(18)24)14-23-19-13-16(25(26)27)9-11-22(19)28-2;3-1(4)2(5)6/h4-13,23H,3,14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyKHILCKQRLGEBCD-UHFFFAOYSA-N
MW465.46 g/mol
LogP4.50
Rot. Bonds6

About N-[(9-ethylcarbazol-3-yl)methyl]-2-methoxy-5-nitroaniline;oxalic acid

N-[(9-ethylcarbazol-3-yl)methyl]-2-methoxy-5-nitroaniline;oxalic acid (PubChem CID 17367825) has the molecular formula C24H23N3O7 and a molecular weight of 465.46 g/mol. Its IUPAC name is N-[(9-ethylcarbazol-3-yl)methyl]-2-methoxy-5-nitroaniline;oxalic acid.

Molecular Properties

Compound NameN-[(9-ethylcarbazol-3-yl)methyl]-2-methoxy-5-nitroaniline;oxalic acid
PubChem CID17367825
Molecular FormulaC24H23N3O7
Molecular Weight465.46 g/mol
Exact Mass465.15
IUPAC NameN-[(9-ethylcarbazol-3-yl)methyl]-2-methoxy-5-nitroaniline;oxalic acid
SMILESCCn1c2ccccc2c2cc(CNc3cc([N+](=O)[O-])ccc3OC)ccc21.O=C(O)C(=O)O
InChIInChI=1S/C22H21N3O3.C2H2O4/c1-3-24-20-7-5-4-6-17(20)18-12-15(8-10-21(18)24)14-23-19-13-16(25(26)27)9-11-22(19)28-2;3-1(4)2(5)6/h4-13,23H,3,14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyKHILCKQRLGEBCD-UHFFFAOYSA-N
XLogP4.50
TPSA143.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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-methoxy-5-nitro-N-(pyridin-1-ium-3-ylmethyl)aniline
CID 4743352
N-[(9-ethylcarbazol-3-yl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4722587
N-[(2-ethylphenyl)methyl]-2-methoxy-5-nitroaniline
CID 62391579
N-[(3-bromo-4-methylphenyl)methyl]-2-methoxy-5-nitroaniline
CID 105401254
N-[(2-fluorophenyl)methyl]-2-methoxy-5-nitroaniline
CID 792668
2-methoxy-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline
CID 775330
3-[[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole;oxalic acid
CID 2874389
4-[[4-[(9-ethylcarbazol-3-yl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid
CID 17366841
4-[(9-ethylcarbazol-3-yl)methylamino]-3-methylbenzamide
CID 154794555
N-[(4-fluorophenyl)methyl]-2-(2-methoxy-5-nitroanilino)acetamide
CID 33173731
2-(2-methoxy-5-nitroanilino)-N-(2-phenylethyl)acetamide
CID 33173643
(2S)-2-[(9-ethylcarbazol-3-yl)methylamino]-3-methylbutanoic acid
CID 99124071

Frequently Asked Questions

What is the IUPAC name of N-[(9-ethylcarbazol-3-yl)methyl]-2-methoxy-5-nitroaniline;oxalic acid?
The IUPAC name of N-[(9-ethylcarbazol-3-yl)methyl]-2-methoxy-5-nitroaniline;oxalic acid (CID 17367825) is N-[(9-ethylcarbazol-3-yl)methyl]-2-methoxy-5-nitroaniline;oxalic acid.
What is the SMILES notation for N-[(9-ethylcarbazol-3-yl)methyl]-2-methoxy-5-nitroaniline;oxalic acid?
The canonical SMILES for N-[(9-ethylcarbazol-3-yl)methyl]-2-methoxy-5-nitroaniline;oxalic acid is CCn1c2ccccc2c2cc(CNc3cc([N+](=O)[O-])ccc3OC)ccc21.O=C(O)C(=O)O.
What is the InChIKey of N-[(9-ethylcarbazol-3-yl)methyl]-2-methoxy-5-nitroaniline;oxalic acid?
The InChIKey is KHILCKQRLGEBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3.C2H2O4/c1-3-24-20-7-5-4-6-17(20)18-12-15(8-10-21(18)24)14-23-19-13-16(25(26)27)9-11-22(19)28-2;3-1(4)2(5)6/h4-13,23H,3,14H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-[(9-ethylcarbazol-3-yl)methyl]-2-methoxy-5-nitroaniline;oxalic acid?
N-[(9-ethylcarbazol-3-yl)methyl]-2-methoxy-5-nitroaniline;oxalic acid has a molecular weight of 465.46 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(9-ethylcarbazol-3-yl)methyl]-2-methoxy-5-nitroaniline;oxalic acid is sourced from PubChem (CID 17367825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).